4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid

C10H6BrN3O4 — CID 91902603

IUPAC4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C10H6BrN3O4/c11-7-8(12-13-9(7)10(15)16)5-2-1-3-6(4-5)14(17)18/h1-4H,(H,12,13)(H,15,16)
InChIKeyCTGYTBUWVINNPU-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.45
Rot. Bonds3

About 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 91902603) has the molecular formula C10H6BrN3O4 and a molecular weight of 312.08 g/mol. Its IUPAC name is 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID91902603
Molecular FormulaC10H6BrN3O4
Molecular Weight312.08 g/mol
Exact Mass310.95
IUPAC Name4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C10H6BrN3O4/c11-7-8(12-13-9(7)10(15)16)5-2-1-3-6(4-5)14(17)18/h1-4H,(H,12,13)(H,15,16)
InChIKeyCTGYTBUWVINNPU-UHFFFAOYSA-N
XLogP2.45
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3,4-diphenyl-1H-pyrazol-5-yl)-(3-nitrophenyl)methanone
CID 135065441
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 19900994
3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole
CID 10755596
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 21077787
4-[5-methyl-3-(3-nitrophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037254
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid (CID 91902603) is 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]nc(-c2cccc([N+](=O)[O-])c2)c1Br.
What is the InChIKey of 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CTGYTBUWVINNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4/c11-7-8(12-13-9(7)10(15)16)5-2-1-3-6(4-5)14(17)18/h1-4H,(H,12,13)(H,15,16).
What are the key properties of 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 312.08 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 91902603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).