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

C16H18BrClN4O3 — CID 11293323

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
SMILESCC(C)C(CO)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C16H18BrClN4O3/c1-8(2)11(7-23)19-16(25)13-12(17)14(22-21-13)20-15(24)9-5-3-4-6-10(9)18/h3-6,8,11,23H,7H2,1-2H3,(H,19,25)(H2,20,21,22,24)
InChIKeyJDSVYQIKMIFIHT-UHFFFAOYSA-N
MW429.70 g/mol
LogP2.82
Rot. Bonds6

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 11293323) has the molecular formula C16H18BrClN4O3 and a molecular weight of 429.70 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID11293323
Molecular FormulaC16H18BrClN4O3
Molecular Weight429.70 g/mol
Exact Mass428.03
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
SMILESCC(C)C(CO)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C16H18BrClN4O3/c1-8(2)11(7-23)19-16(25)13-12(17)14(22-21-13)20-15(24)9-5-3-4-6-10(9)18/h3-6,8,11,23H,7H2,1-2H3,(H,19,25)(H2,20,21,22,24)
InChIKeyJDSVYQIKMIFIHT-UHFFFAOYSA-N
XLogP2.82
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 11385508
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773485
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
CID 11259614
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
3-[(2-chlorobenzoyl)amino]-4-methyl-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 11313245
4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
CID 11328902
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-bromo-3-[(2-phosphanylbenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 142965620
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59773614
3-[(2-chlorobenzoyl)amino]-4-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 59773565
3-[(2-chlorobenzoyl)amino]-4-methyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 71127993

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide (CID 11293323) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide is CC(C)C(CO)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is JDSVYQIKMIFIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN4O3/c1-8(2)11(7-23)19-16(25)13-12(17)14(22-21-13)20-15(24)9-5-3-4-6-10(9)18/h3-6,8,11,23H,7H2,1-2H3,(H,19,25)(H2,20,21,22,24).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 429.70 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11293323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).