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

C11H9N3O4 — CID 43324378

IUPAC3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C11H9N3O4/c1-7-10(11(15)16)6-13(12-7)8-3-2-4-9(5-8)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyHCSZRYIBRQQOKV-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.79
Rot. Bonds3

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

3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 43324378) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID43324378
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C11H9N3O4/c1-7-10(11(15)16)6-13(12-7)8-3-2-4-9(5-8)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyHCSZRYIBRQQOKV-UHFFFAOYSA-N
XLogP1.79
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.79
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

1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738
3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid
CID 112649664
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818685
N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 84615276
1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid
CID 79523815
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylic acid
CID 122456720
1-(3-methoxyphenyl)-3-(2-nitrophenyl)pyrazole-4-carboxylic acid
CID 23153898
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
1-(3-nitrophenyl)azetidine
CID 58663764
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
CID 154687621
CID 154687621

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid (CID 43324378) is 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid is Cc1nn(-c2cccc([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is HCSZRYIBRQQOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-7-10(11(15)16)6-13(12-7)8-3-2-4-9(5-8)14(17)18/h2-6H,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid?
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43324378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).