1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole

C17H19FN2O — CID 26743383

IUPAC1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole
SMILESCO[C@@H]1C=C[C@H](c2c(C)nn(-c3ccc(F)cc3)c2C)C1
InChIInChI=1S/C17H19FN2O/c1-11-17(13-4-9-16(10-13)21-3)12(2)20(19-11)15-7-5-14(18)6-8-15/h4-9,13,16H,10H2,1-3H3/t13-,16+/m0/s1
InChIKeyNFGSEUVOALJRBN-XJKSGUPXSA-N
MW286.35 g/mol
LogP3.69
Rot. Bonds3

About 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole

1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole (PubChem CID 26743383) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole
PubChem CID26743383
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole
SMILESCO[C@@H]1C=C[C@H](c2c(C)nn(-c3ccc(F)cc3)c2C)C1
InChIInChI=1S/C17H19FN2O/c1-11-17(13-4-9-16(10-13)21-3)12(2)20(19-11)15-7-5-14(18)6-8-15/h4-9,13,16H,10H2,1-3H3/t13-,16+/m0/s1
InChIKeyNFGSEUVOALJRBN-XJKSGUPXSA-N
XLogP3.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.69
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 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole (CID 26743383) is 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole is CO[C@@H]1C=C[C@H](c2c(C)nn(-c3ccc(F)cc3)c2C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole?
The InChIKey is NFGSEUVOALJRBN-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-11-17(13-4-9-16(10-13)21-3)12(2)20(19-11)15-7-5-14(18)6-8-15/h4-9,13,16H,10H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole?
1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole has a molecular weight of 286.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]-3,5-dimethylpyrazole is sourced from PubChem (CID 26743383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).