(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one

C23H24N4O3S — CID 31801388

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3S/c1-31(29,30)26-16-14-25(15-17-26)22(28)13-12-20-18-27(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3/b13-12+
InChIKeyAOXZHQUIFZKTAQ-OUKQBFOZSA-N
MW436.54 g/mol
LogP2.66
Rot. Bonds5

About (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 31801388) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID31801388
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C23H24N4O3S/c1-31(29,30)26-16-14-25(15-17-26)22(28)13-12-20-18-27(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3/b13-12+
InChIKeyAOXZHQUIFZKTAQ-OUKQBFOZSA-N
XLogP2.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838072
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 3970759
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 56547615
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676240
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 1306988
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 31801388) is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one is CS(=O)(=O)N1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AOXZHQUIFZKTAQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-31(29,30)26-16-14-25(15-17-26)22(28)13-12-20-18-27(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3/b13-12+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 436.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 31801388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).