1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid

C20H21FN2O3 — CID 12036249

IUPAC1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)n2nc(C)cc2C)C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H21FN2O3/c1-12-8-9-20(19(25)26,18(24)23-14(3)11-13(2)22-23)17(10-12)15-4-6-16(21)7-5-15/h4-8,11,17H,9-10H2,1-3H3,(H,25,26)
InChIKeyHTTVEWWVLGGQFB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.87
Rot. Bonds3

About 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid

1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 12036249) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID12036249
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)n2nc(C)cc2C)C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H21FN2O3/c1-12-8-9-20(19(25)26,18(24)23-14(3)11-13(2)22-23)17(10-12)15-4-6-16(21)7-5-15/h4-8,11,17H,9-10H2,1-3H3,(H,25,26)
InChIKeyHTTVEWWVLGGQFB-UHFFFAOYSA-N
XLogP3.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid (CID 12036249) is 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)(C(=O)n2nc(C)cc2C)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HTTVEWWVLGGQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-12-8-9-20(19(25)26,18(24)23-14(3)11-13(2)22-23)17(10-12)15-4-6-16(21)7-5-15/h4-8,11,17H,9-10H2,1-3H3,(H,25,26).
What are the key properties of 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 12036249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).