(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one

C27H24N2O4S — CID 170987824

IUPAC(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccc(C)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-19-4-11-23(12-5-19)29-18-22(10-17-26(30)20-6-13-24(33-2)14-7-20)27(28-29)21-8-15-25(16-9-21)34(3,31)32/h4-18H,1-3H3/b17-10+
InChIKeyKYGFMGAMYFUJQJ-LICLKQGHSA-N
MW472.57 g/mol
LogP5.16
Rot. Bonds7

About (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 170987824) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID170987824
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccc(C)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-19-4-11-23(12-5-19)29-18-22(10-17-26(30)20-6-13-24(33-2)14-7-20)27(28-29)21-8-15-25(16-9-21)34(3,31)32/h4-18H,1-3H3/b17-10+
InChIKeyKYGFMGAMYFUJQJ-LICLKQGHSA-N
XLogP5.16
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155810674
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830507
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830508
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 47078670
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one (CID 170987824) is (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(-c3ccc(C)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is KYGFMGAMYFUJQJ-LICLKQGHSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-19-4-11-23(12-5-19)29-18-22(10-17-26(30)20-6-13-24(33-2)14-7-20)27(28-29)21-8-15-25(16-9-21)34(3,31)32/h4-18H,1-3H3/b17-10+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 472.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 170987824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).