4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide

C17H12BrClN4O2 — CID 11452874

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)Nc2ccccc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24)
InChIKeyIUFFQTTYQLZJMY-UHFFFAOYSA-N
MW419.67 g/mol
LogP4.33
Rot. Bonds4

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 11452874) has the molecular formula C17H12BrClN4O2 and a molecular weight of 419.67 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide
PubChem CID11452874
Molecular FormulaC17H12BrClN4O2
Molecular Weight419.67 g/mol
Exact Mass417.98
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)Nc2ccccc2)c1Br)c1ccccc1Cl
InChIInChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24)
InChIKeyIUFFQTTYQLZJMY-UHFFFAOYSA-N
XLogP4.33
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N1-(3-phenyl-1H-pyrazol-5-yl)-4-chlorobenzamide
CID 339736
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330983
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 11214480
2,6-dichloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330985
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(1-methyl-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 9804704
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11224694
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methyl-2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11317669
4-chloro-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11326315
4-bromo-5-[(2-chlorobenzoyl)amino]-N-4-pyridinyl-1H-pyrazole-3-carboxamide
CID 11373520
(S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]carbonyl]amino]benzeneacetic acid methyl ester
CID 11375297
rac-4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 11478717

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide (CID 11452874) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)Nc2ccccc2)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is IUFFQTTYQLZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 419.67 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11452874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).