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

C17H19BrClN5O3 — CID 11259614

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)C(=O)N(C)C
InChIInChI=1S/C17H19BrClN5O3/c1-4-11(17(27)24(2)3)20-16(26)13-12(18)14(23-22-13)21-15(25)9-7-5-6-8-10(9)19/h5-8,11H,4H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-/m1/s1
InChIKeyWHGZEXZQUDDHSK-LLVKDONJSA-N
MW456.73 g/mol
LogP2.67
Rot. Bonds6

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 11259614) has the molecular formula C17H19BrClN5O3 and a molecular weight of 456.73 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID11259614
Molecular FormulaC17H19BrClN5O3
Molecular Weight456.73 g/mol
Exact Mass455.04
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)C(=O)N(C)C
InChIInChI=1S/C17H19BrClN5O3/c1-4-11(17(27)24(2)3)20-16(26)13-12(18)14(23-22-13)21-15(25)9-7-5-6-8-10(9)19/h5-8,11H,4H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-/m1/s1
InChIKeyWHGZEXZQUDDHSK-LLVKDONJSA-N
XLogP2.67
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 11385508
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 11293323
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493
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
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
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide
CID 58770206

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide (CID 11259614) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide is CC[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)C(=O)N(C)C.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is WHGZEXZQUDDHSK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19BrClN5O3/c1-4-11(17(27)24(2)3)20-16(26)13-12(18)14(23-22-13)21-15(25)9-7-5-6-8-10(9)19/h5-8,11H,4H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-/m1/s1.
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 456.73 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(2R)-1-(dimethylamino)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11259614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).