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

C20H13BrClN5O2 — CID 11328902

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)Nc2nccc3ccccc23)c1Br)c1ccccc1Cl
InChIInChI=1S/C20H13BrClN5O2/c21-15-16(20(29)24-17-12-6-2-1-5-11(12)9-10-23-17)26-27-18(15)25-19(28)13-7-3-4-8-14(13)22/h1-10H,(H,23,24,29)(H2,25,26,27,28)
InChIKeyLIPZVCOLOCYABE-UHFFFAOYSA-N
MW470.71 g/mol
LogP4.88
Rot. Bonds4

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide (PubChem CID 11328902) has the molecular formula C20H13BrClN5O2 and a molecular weight of 470.71 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
PubChem CID11328902
Molecular FormulaC20H13BrClN5O2
Molecular Weight470.71 g/mol
Exact Mass468.99
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)Nc2nccc3ccccc23)c1Br)c1ccccc1Cl
InChIInChI=1S/C20H13BrClN5O2/c21-15-16(20(29)24-17-12-6-2-1-5-11(12)9-10-23-17)26-27-18(15)25-19(28)13-7-3-4-8-14(13)22/h1-10H,(H,23,24,29)(H2,25,26,27,28)
InChIKeyLIPZVCOLOCYABE-UHFFFAOYSA-N
XLogP4.88
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
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-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 11385508
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-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566
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-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
CID 11214713
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide;ethane
CID 142965903
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59773614
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 91298386
N-isoquinolin-1-yl-2-methoxybenzamide
CID 53439282
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(1-methylpiperidin-4-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 59773493

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide (CID 11328902) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)Nc2nccc3ccccc23)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide?
The InChIKey is LIPZVCOLOCYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN5O2/c21-15-16(20(29)24-17-12-6-2-1-5-11(12)9-10-23-17)26-27-18(15)25-19(28)13-7-3-4-8-14(13)22/h1-10H,(H,23,24,29)(H2,25,26,27,28).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-isoquinolin-1-yl-1H-pyrazole-5-carboxamide has a molecular weight of 470.71 g/mol, XLogP of 4.88, 4 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-isoquinolin-1-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11328902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).