1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole

C23H23FN2O2S — CID 142955584

IUPAC1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
SMILESC=C/C(=C\C)CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H23FN2O2S/c1-4-17(5-2)14-15-26-16-22(18-6-10-20(24)11-7-18)23(25-26)19-8-12-21(13-9-19)29(3,27)28/h4-13,16H,1,14-15H2,2-3H3/b17-5+
InChIKeyNDJFQNIADKNIPQ-YAXRCOADSA-N
MW410.51 g/mol
LogP5.28
Rot. Bonds7

About 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole

1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole (PubChem CID 142955584) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
PubChem CID142955584
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
SMILESC=C/C(=C\C)CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H23FN2O2S/c1-4-17(5-2)14-15-26-16-22(18-6-10-20(24)11-7-18)23(25-26)19-8-12-21(13-9-19)29(3,27)28/h4-13,16H,1,14-15H2,2-3H3/b17-5+
InChIKeyNDJFQNIADKNIPQ-YAXRCOADSA-N
XLogP5.28
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole (CID 142955584) is 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole is C=C/C(=C\C)CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is NDJFQNIADKNIPQ-YAXRCOADSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-4-17(5-2)14-15-26-16-22(18-6-10-20(24)11-7-18)23(25-26)19-8-12-21(13-9-19)29(3,27)28/h4-13,16H,1,14-15H2,2-3H3/b17-5+.
What are the key properties of 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 410.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 142955584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).