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

C20H31ClN4O — CID 55591618

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(C3CCCC3)CC2)c1Cl
InChIInChI=1S/C20H31ClN4O/c1-3-4-11-25-20(21)18(16(2)22-25)9-10-19(26)24-14-12-23(13-15-24)17-7-5-6-8-17/h9-10,17H,3-8,11-15H2,1-2H3/b10-9+
InChIKeyWHRJPWGOZJJKIB-MDZDMXLPSA-N
MW378.95 g/mol
LogP3.75
Rot. Bonds6

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

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 55591618) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
PubChem CID55591618
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(C3CCCC3)CC2)c1Cl
InChIInChI=1S/C20H31ClN4O/c1-3-4-11-25-20(21)18(16(2)22-25)9-10-19(26)24-14-12-23(13-15-24)17-7-5-6-8-17/h9-10,17H,3-8,11-15H2,1-2H3/b10-9+
InChIKeyWHRJPWGOZJJKIB-MDZDMXLPSA-N
XLogP3.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (CID 55591618) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is CCCCn1nc(C)c(/C=C/C(=O)N2CCN(C3CCCC3)CC2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is WHRJPWGOZJJKIB-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-3-4-11-25-20(21)18(16(2)22-25)9-10-19(26)24-14-12-23(13-15-24)17-7-5-6-8-17/h9-10,17H,3-8,11-15H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 378.95 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55591618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).