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

C10H6BrN3O4 — CID 116818685

IUPAC4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C10H6BrN3O4/c11-8-5-13(12-9(8)10(15)16)6-2-1-3-7(4-6)14(17)18/h1-5H,(H,15,16)
InChIKeyRDSSRTCURIETOH-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.24
Rot. Bonds3

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

4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 116818685) has the molecular formula C10H6BrN3O4 and a molecular weight of 312.08 g/mol. Its IUPAC name is 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID116818685
Molecular FormulaC10H6BrN3O4
Molecular Weight312.08 g/mol
Exact Mass310.95
IUPAC Name4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C10H6BrN3O4/c11-8-5-13(12-9(8)10(15)16)6-2-1-3-7(4-6)14(17)18/h1-5H,(H,15,16)
InChIKeyRDSSRTCURIETOH-UHFFFAOYSA-N
XLogP2.24
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.24
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

3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid (CID 116818685) is 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is RDSSRTCURIETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4/c11-8-5-13(12-9(8)10(15)16)6-2-1-3-7(4-6)14(17)18/h1-5H,(H,15,16).
What are the key properties of 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 312.08 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116818685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).