3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid

C14H15N3O4 — CID 84761159

IUPAC3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-3-6-16-13(14(18)19)8-11(15-16)10-5-4-9(2)12(7-10)17(20)21/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyVFQWFHPLOVFGBO-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.87
Rot. Bonds5

About 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid

3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid (PubChem CID 84761159) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
PubChem CID84761159
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-3-6-16-13(14(18)19)8-11(15-16)10-5-4-9(2)12(7-10)17(20)21/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyVFQWFHPLOVFGBO-UHFFFAOYSA-N
XLogP2.87
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.87
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-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 23103282
3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 84761093
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-(2-imidazol-1-yl-4-pyridinyl)-1-propylpyrazole-5-carboxylic acid
CID 59722821
1-ethyl-3-(2-methyl-3H-benzimidazol-5-yl)pyrazole-5-carboxylic acid
CID 82376213
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761141

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid (CID 84761159) is 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid is CCCn1nc(-c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
The InChIKey is VFQWFHPLOVFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-6-16-13(14(18)19)8-11(15-16)10-5-4-9(2)12(7-10)17(20)21/h4-5,7-8H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.87, 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-propylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).