3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C19H13BrCl2N6O2 — CID 150047595

IUPAC3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCC#N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C19H13BrCl2N6O2/c1-10-7-11(21)8-12(18(29)25-6-4-23)16(10)26-19(30)14-9-15(20)27-28(14)17-13(22)3-2-5-24-17/h2-3,5,7-9H,6H2,1H3,(H,25,29)(H,26,30)
InChIKeyDKPMVZOPBSEYHV-UHFFFAOYSA-N
MW508.16 g/mol
LogP4.15
Rot. Bonds5

About 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 150047595) has the molecular formula C19H13BrCl2N6O2 and a molecular weight of 508.16 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID150047595
Molecular FormulaC19H13BrCl2N6O2
Molecular Weight508.16 g/mol
Exact Mass505.97
IUPAC Name3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCC#N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C19H13BrCl2N6O2/c1-10-7-11(21)8-12(18(29)25-6-4-23)16(10)26-19(30)14-9-15(20)27-28(14)17-13(22)3-2-5-24-17/h2-3,5,7-9H,6H2,1H3,(H,25,29)(H,26,30)
InChIKeyDKPMVZOPBSEYHV-UHFFFAOYSA-N
XLogP4.15
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.16
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
CID 146015219
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141464590
N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71512324
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-(dimethylcarbamoyl)carbamate
CID 59286918
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[ethyl(methylamino)carbamoyl]-6-methylphenyl]pyrazole-5-carboxamide
CID 134562074
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate
CID 59201878
2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid
CID 175204099
(2S)-2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-3-(2-bromophenyl)propanoic acid
CID 172745746

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 150047595) is 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCC#N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is DKPMVZOPBSEYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2N6O2/c1-10-7-11(21)8-12(18(29)25-6-4-23)16(10)26-19(30)14-9-15(20)27-28(14)17-13(22)3-2-5-24-17/h2-3,5,7-9H,6H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 508.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 150047595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).