English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

3H6

Summary

Name:	N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
Formula:	C17 H12 F N5 O
Formal charge:	0
Formula weight:	321.308 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	1.9.2	N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4
InChI	InChI	1.03	InChI=1S/C17H12FN5O/c18-11-7-5-10(6-8-11)15-12(9-19-23-15)16(24)22-17-20-13-3-1-2-4-14(13)21-17/h1-9H,(H,19,23)(H2,20,21,22,24)
InChIKey	InChI	1.03	NATFUWRFXYXTFK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3
SMILES	CACTVS	3.385	Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon