4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide

C12H11BrN4O4 — CID 19480601

IUPAC4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1Br
InChIInChI=1S/C12H11BrN4O4/c1-6-10(13)11(16(2)15-6)12(19)14-8-4-3-7(17(20)21)5-9(8)18/h3-5,18H,1-2H3,(H,14,19)
InChIKeyFZBABBPMJIAOGI-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.36
Rot. Bonds3

About 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide

4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19480601) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19480601
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1Br
InChIInChI=1S/C12H11BrN4O4/c1-6-10(13)11(16(2)15-6)12(19)14-8-4-3-7(17(20)21)5-9(8)18/h3-5,18H,1-2H3,(H,14,19)
InChIKeyFZBABBPMJIAOGI-UHFFFAOYSA-N
XLogP2.36
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475245
4-bromo-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480358
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
N-(2-hydroxy-4-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474180
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-3-methylpyrazole-4-carboxamide
CID 19474478
N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480320
4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide (CID 19480601) is 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1Br.
What is the InChIKey of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is FZBABBPMJIAOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c1-6-10(13)11(16(2)15-6)12(19)14-8-4-3-7(17(20)21)5-9(8)18/h3-5,18H,1-2H3,(H,14,19).
What are the key properties of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 355.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19480601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).