N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide

C12H9BrN4O4 — CID 135437412

IUPACN-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)cc1
InChIInChI=1S/C12H9BrN4O4/c1-6(18)7-2-4-8(5-3-7)14-12(19)10-9(13)11(16-15-10)17(20)21/h2-5H,1H3,(H,14,19)(H,15,16)
InChIKeyXKQPGSKOUOSSQC-UHFFFAOYSA-N
MW353.13 g/mol
LogP2.54
Rot. Bonds4

About N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide

N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135437412) has the molecular formula C12H9BrN4O4 and a molecular weight of 353.13 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135437412
Molecular FormulaC12H9BrN4O4
Molecular Weight353.13 g/mol
Exact Mass351.98
IUPAC NameN-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)cc1
InChIInChI=1S/C12H9BrN4O4/c1-6(18)7-2-4-8(5-3-7)14-12(19)10-9(13)11(16-15-10)17(20)21/h2-5H,1H3,(H,14,19)(H,15,16)
InChIKeyXKQPGSKOUOSSQC-UHFFFAOYSA-N
XLogP2.54
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 52.54
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-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135829919
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 135829907
4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803330
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135619739
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803309
N-(4-acetylphenyl)-4-amino-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62077234
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide (CID 135437412) is N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide is CC(=O)c1ccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is XKQPGSKOUOSSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O4/c1-6(18)7-2-4-8(5-3-7)14-12(19)10-9(13)11(16-15-10)17(20)21/h2-5H,1H3,(H,14,19)(H,15,16).
What are the key properties of N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide?
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 353.13 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135437412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).