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

C12H11BrN4O4 — CID 19266379

IUPAC4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)nn1C
InChIInChI=1S/C12H11BrN4O4/c1-6-10(13)11(15-16(6)2)12(19)14-8-5-7(17(20)21)3-4-9(8)18/h3-5,18H,1-2H3,(H,14,19)
InChIKeyOILCZZQUQZJWSR-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.36
Rot. Bonds3

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

4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 19266379) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
PubChem CID19266379
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)nn1C
InChIInChI=1S/C12H11BrN4O4/c1-6-10(13)11(15-16(6)2)12(19)14-8-5-7(17(20)21)3-4-9(8)18/h3-5,18H,1-2H3,(H,14,19)
InChIKeyOILCZZQUQZJWSR-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-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268433
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
N-(2-hydroxy-5-nitrophenyl)-3-methylpyridine-2-carboxamide
CID 103894425
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 103894360
3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19565789
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477769
4-bromo-N-(4-fluoro-2-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 35591245
N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512913
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
N-(2-hydroxy-5-nitrophenyl)-2-methylpyridine-3-carboxamide
CID 103863225

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide (CID 19266379) is 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)nn1C.
What is the InChIKey of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is OILCZZQUQZJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c1-6-10(13)11(15-16(6)2)12(19)14-8-5-7(17(20)21)3-4-9(8)18/h3-5,18H,1-2H3,(H,14,19).
What are the key properties of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-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-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19266379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).