4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

C26H18BrClN6O3 — CID 11478717

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C26H18BrClN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)
InChIKeyKJGQLWWQNVQQMC-UHFFFAOYSA-N
MW577.83 g/mol
LogP4.62
Rot. Bonds5

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 11478717) has the molecular formula C26H18BrClN6O3 and a molecular weight of 577.83 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID11478717
Molecular FormulaC26H18BrClN6O3
Molecular Weight577.83 g/mol
Exact Mass576.03
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C26H18BrClN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)
InChIKeyKJGQLWWQNVQQMC-UHFFFAOYSA-N
XLogP4.62
TPSA128.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.83
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 11214480
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
4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11452874
(R)-4-bromo-5-(2-chlorobenzamido)-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide
CID 23630509
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 23630510
5-(benzoylamino)-4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 23630513

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide (CID 11478717) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is KJGQLWWQNVQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 577.83 g/mol, XLogP of 4.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11478717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).