3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

C20H15ClF2N6O2 — CID 15948356

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCn1c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)nc2ccccc21
InChIInChI=1S/C20H15ClF2N6O2/c1-29-16-5-3-2-4-14(16)25-18(29)9-24-20(31)15-8-17(28-27-15)26-19(30)10-6-12(22)13(23)7-11(10)21/h2-8H,9H2,1H3,(H,24,31)(H2,26,27,28,30)
InChIKeyONEBHPKXQDCXPW-UHFFFAOYSA-N
MW444.83 g/mol
LogP3.41
Rot. Bonds5

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15948356) has the molecular formula C20H15ClF2N6O2 and a molecular weight of 444.83 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID15948356
Molecular FormulaC20H15ClF2N6O2
Molecular Weight444.83 g/mol
Exact Mass444.09
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCn1c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)nc2ccccc21
InChIInChI=1S/C20H15ClF2N6O2/c1-29-16-5-3-2-4-14(16)25-18(29)9-24-20(31)15-8-17(28-27-15)26-19(30)10-6-12(22)13(23)7-11(10)21/h2-8H,9H2,1H3,(H,24,31)(H2,26,27,28,30)
InChIKeyONEBHPKXQDCXPW-UHFFFAOYSA-N
XLogP3.41
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide (CID 15948356) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide is Cn1c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)nc2ccccc21.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ONEBHPKXQDCXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6O2/c1-29-16-5-3-2-4-14(16)25-18(29)9-24-20(31)15-8-17(28-27-15)26-19(30)10-6-12(22)13(23)7-11(10)21/h2-8H,9H2,1H3,(H,24,31)(H2,26,27,28,30).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 444.83 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).