3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

C14H13N3O4 — CID 84761192

IUPAC3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C14H13N3O4/c1-3-6-16-13(14(18)19)8-11(15-16)10-5-4-9(2)12(7-10)17(20)21/h3-5,7-8H,1,6H2,2H3,(H,18,19)
InChIKeyYLVQNVRIBOJSGI-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid

3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (PubChem CID 84761192) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
PubChem CID84761192
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C14H13N3O4/c1-3-6-16-13(14(18)19)8-11(15-16)10-5-4-9(2)12(7-10)17(20)21/h3-5,7-8H,1,6H2,2H3,(H,18,19)
InChIKeyYLVQNVRIBOJSGI-UHFFFAOYSA-N
XLogP2.65
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)benzoic acid
CID 2990407
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
1H-Indazole-3-carboxylic acid, 1-methyl-
CID 689105
1-[[3-(3-Nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 24747850
3-Tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
CID 82306381
1-Benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
CID 98725985
2-Methyl-2H-indazole-3-carboxylic acid
CID 7060537

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid (CID 84761192) is 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is C=CCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
The InChIKey is YLVQNVRIBOJSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-3-6-16-13(14(18)19)8-11(15-16)10-5-4-9(2)12(7-10)17(20)21/h3-5,7-8H,1,6H2,2H3,(H,18,19).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid?
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).