2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

C25H25N5O3S — CID 26783233

IUPAC2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C25H25N5O3S/c1-19-23(20(2)30(27-19)22-9-4-3-5-10-22)12-13-25(31)28-14-16-29(17-15-28)34(32,33)24-11-7-6-8-21(24)18-26/h3-13H,14-17H2,1-2H3/b13-12+
InChIKeySDSIXGKSPYUNLR-OUKQBFOZSA-N
MW475.57 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26783233) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26783233
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C25H25N5O3S/c1-19-23(20(2)30(27-19)22-9-4-3-5-10-22)12-13-25(31)28-14-16-29(17-15-28)34(32,33)24-11-7-6-8-21(24)18-26/h3-13H,14-17H2,1-2H3/b13-12+
InChIKeySDSIXGKSPYUNLR-OUKQBFOZSA-N
XLogP2.91
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
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2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 78772731
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
2-[4-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451790
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
4-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55962220
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 26783233) is 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SDSIXGKSPYUNLR-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-19-23(20(2)30(27-19)22-9-4-3-5-10-22)12-13-25(31)28-14-16-29(17-15-28)34(32,33)24-11-7-6-8-21(24)18-26/h3-13H,14-17H2,1-2H3/b13-12+.
What are the key properties of 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 475.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26783233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).