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

C19H16BrClN4O2 — CID 23630510

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIInChI=1S/C19H16BrClN4O2/c1-11(12-7-3-2-4-8-12)22-19(27)16-15(20)17(25-24-16)23-18(26)13-9-5-6-10-14(13)21/h2-11H,1H3,(H,22,27)(H2,23,24,25,26)/t11-/m1/s1
InChIKeyXMHIXQXMGNDBFX-LLVKDONJSA-N
MW447.72 g/mol
LogP4.57
Rot. Bonds5

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide (PubChem CID 23630510) has the molecular formula C19H16BrClN4O2 and a molecular weight of 447.72 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide
PubChem CID23630510
Molecular FormulaC19H16BrClN4O2
Molecular Weight447.72 g/mol
Exact Mass446.01
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIInChI=1S/C19H16BrClN4O2/c1-11(12-7-3-2-4-8-12)22-19(27)16-15(20)17(25-24-16)23-18(26)13-9-5-6-10-14(13)21/h2-11H,1H3,(H,22,27)(H2,23,24,25,26)/t11-/m1/s1
InChIKeyXMHIXQXMGNDBFX-LLVKDONJSA-N
XLogP4.57
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
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
(R)-4-bromo-5-(2-chlorobenzamido)-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide
CID 23630509
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-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide (CID 23630510) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide is C[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is XMHIXQXMGNDBFX-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16BrClN4O2/c1-11(12-7-3-2-4-8-12)22-19(27)16-15(20)17(25-24-16)23-18(26)13-9-5-6-10-14(13)21/h2-11H,1H3,(H,22,27)(H2,23,24,25,26)/t11-/m1/s1.
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 447.72 g/mol, XLogP of 4.57, 5 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-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).