3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid

C12H10BrN3O4 — CID 82800709

IUPAC3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O4/c1-6-11(16(19)20)7(2)15(14-6)10-4-3-8(12(17)18)5-9(10)13/h3-5H,1-2H3,(H,17,18)
InChIKeyXIKRZZJOWLMGCK-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.86
Rot. Bonds3

About 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid

3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid (PubChem CID 82800709) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
PubChem CID82800709
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC Name3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O4/c1-6-11(16(19)20)7(2)15(14-6)10-4-3-8(12(17)18)5-9(10)13/h3-5H,1-2H3,(H,17,18)
InChIKeyXIKRZZJOWLMGCK-UHFFFAOYSA-N
XLogP2.86
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

5-bromo-2-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 114896055
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
CID 81302139
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
CID 107928015
3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid
CID 82801839
3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885
1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 55131104
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
CID 79884941
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 3907096
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid (CID 82800709) is 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
The InChIKey is XIKRZZJOWLMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4/c1-6-11(16(19)20)7(2)15(14-6)10-4-3-8(12(17)18)5-9(10)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid has a molecular weight of 340.13 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid is sourced from PubChem (CID 82800709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).