(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one

C25H19ClN2OS — CID 51350080

IUPAC(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(Sc2ccccc2)c1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2OS/c1-18-23(16-17-24(29)19-12-14-20(26)15-13-19)25(30-22-10-6-3-7-11-22)28(27-18)21-8-4-2-5-9-21/h2-17H,1H3/b17-16+
InChIKeyBQZATCMRQIQXFV-WUKNDPDISA-N
MW430.96 g/mol
LogP6.88
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 51350080) has the molecular formula C25H19ClN2OS and a molecular weight of 430.96 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
PubChem CID51350080
Molecular FormulaC25H19ClN2OS
Molecular Weight430.96 g/mol
Exact Mass430.09
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(Sc2ccccc2)c1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2OS/c1-18-23(16-17-24(29)19-12-14-20(26)15-13-19)25(30-22-10-6-3-7-11-22)28(27-18)21-8-4-2-5-9-21/h2-17H,1H3/b17-16+
InChIKeyBQZATCMRQIQXFV-WUKNDPDISA-N
XLogP6.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one (CID 51350080) is (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(Sc2ccccc2)c1/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BQZATCMRQIQXFV-WUKNDPDISA-N. The full InChI is InChI=1S/C25H19ClN2OS/c1-18-23(16-17-24(29)19-12-14-20(26)15-13-19)25(30-22-10-6-3-7-11-22)28(27-18)21-8-4-2-5-9-21/h2-17H,1H3/b17-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 430.96 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 51350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).