(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

C24H24ClFN4O — CID 26693311

IUPAC(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H24ClFN4O/c1-17-21(18(2)30(27-17)20-9-7-19(26)8-10-20)11-12-24(31)29-15-13-28(14-16-29)23-6-4-3-5-22(23)25/h3-12H,13-16H2,1-2H3/b12-11+
InChIKeyXOXSWGLROMNDAS-VAWYXSNFSA-N
MW438.93 g/mol
LogP4.64
Rot. Bonds4

About (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 26693311) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
PubChem CID26693311
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H24ClFN4O/c1-17-21(18(2)30(27-17)20-9-7-19(26)8-10-20)11-12-24(31)29-15-13-28(14-16-29)23-6-4-3-5-22(23)25/h3-12H,13-16H2,1-2H3/b12-11+
InChIKeyXOXSWGLROMNDAS-VAWYXSNFSA-N
XLogP4.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.64
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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Related Compounds

1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 4883036
4-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55962220
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55807631
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591045
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(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-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 30699073
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (CID 26693311) is (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is XOXSWGLROMNDAS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-17-21(18(2)30(27-17)20-9-7-19(26)8-10-20)11-12-24(31)29-15-13-28(14-16-29)23-6-4-3-5-22(23)25/h3-12H,13-16H2,1-2H3/b12-11+.
What are the key properties of (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 438.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 26693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).