4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide

C11H6BrN5O3 — CID 19507747

IUPAC4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1[nH]ncc1Br
InChIInChI=1S/C11H6BrN5O3/c12-8-5-14-16-10(8)11(18)15-9-2-1-7(17(19)20)3-6(9)4-13/h1-3,5H,(H,14,16)(H,15,18)
InChIKeyNZEAPQGMTLPKQA-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.20
Rot. Bonds3

About 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide

4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19507747) has the molecular formula C11H6BrN5O3 and a molecular weight of 336.11 g/mol. Its IUPAC name is 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19507747
Molecular FormulaC11H6BrN5O3
Molecular Weight336.11 g/mol
Exact Mass334.97
IUPAC Name4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1[nH]ncc1Br
InChIInChI=1S/C11H6BrN5O3/c12-8-5-14-16-10(8)11(18)15-9-2-1-7(17(19)20)3-6(9)4-13/h1-3,5H,(H,14,16)(H,15,18)
InChIKeyNZEAPQGMTLPKQA-UHFFFAOYSA-N
XLogP2.20
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19511190
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
4-bromo-N-(4-cyano-1-methylpyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 19511444
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156
N-(2-cyano-4-nitrophenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 121027748
N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281743
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
N-(2-cyano-4-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028928

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 19507747) is 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is NZEAPQGMTLPKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN5O3/c12-8-5-14-16-10(8)11(18)15-9-2-1-7(17(19)20)3-6(9)4-13/h1-3,5H,(H,14,16)(H,15,18).
What are the key properties of 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 336.11 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19507747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).