(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one

C22H26ClFN4O — CID 55591045

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C22H26ClFN4O/c1-16-20(22(23)28(25-16)19-8-6-17(24)7-9-19)10-11-21(29)27-14-12-26(13-15-27)18-4-2-3-5-18/h6-11,18H,2-5,12-15H2,1H3/b11-10+
InChIKeyKWRXOTIKFDSLHK-ZHACJKMWSA-N
MW416.93 g/mol
LogP4.07
Rot. Bonds4

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 55591045) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
PubChem CID55591045
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C22H26ClFN4O/c1-16-20(22(23)28(25-16)19-8-6-17(24)7-9-19)10-11-21(29)27-14-12-26(13-15-27)18-4-2-3-5-18/h6-11,18H,2-5,12-15H2,1H3/b11-10+
InChIKeyKWRXOTIKFDSLHK-ZHACJKMWSA-N
XLogP4.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.07
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

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75902490
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-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591618
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 2466832
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311
1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 7946950
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (CID 55591045) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KWRXOTIKFDSLHK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26ClFN4O/c1-16-20(22(23)28(25-16)19-8-6-17(24)7-9-19)10-11-21(29)27-14-12-26(13-15-27)18-4-2-3-5-18/h6-11,18H,2-5,12-15H2,1H3/b11-10+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 416.93 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55591045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).