(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone

C19H21FN2O — CID 23246520

IUPAC(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone
SMILESCC1=CCC(C(=O)n2nc(C)cc2C)C(c2ccc(F)cc2)C1
InChIInChI=1S/C19H21FN2O/c1-12-4-9-17(19(23)22-14(3)11-13(2)21-22)18(10-12)15-5-7-16(20)8-6-15/h4-8,11,17-18H,9-10H2,1-3H3
InChIKeyPEGQTBJOSUTRON-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.42
Rot. Bonds2

About (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone

(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone (PubChem CID 23246520) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone
PubChem CID23246520
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone
SMILESCC1=CCC(C(=O)n2nc(C)cc2C)C(c2ccc(F)cc2)C1
InChIInChI=1S/C19H21FN2O/c1-12-4-9-17(19(23)22-14(3)11-13(2)21-22)18(10-12)15-5-7-16(20)8-6-15/h4-8,11,17-18H,9-10H2,1-3H3
InChIKeyPEGQTBJOSUTRON-UHFFFAOYSA-N
XLogP4.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone (CID 23246520) is (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone is CC1=CCC(C(=O)n2nc(C)cc2C)C(c2ccc(F)cc2)C1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone?
The InChIKey is PEGQTBJOSUTRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-12-4-9-17(19(23)22-14(3)11-13(2)21-22)18(10-12)15-5-7-16(20)8-6-15/h4-8,11,17-18H,9-10H2,1-3H3.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone?
(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone has a molecular weight of 312.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 23246520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).