(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one

C24H25N3O — CID 17460729

IUPAC(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCC2)cc1
InChIInChI=1S/C24H25N3O/c1-2-19-9-11-21(12-10-19)24-22(13-14-23(28)26-15-6-16-26)18-27(25-24)17-20-7-4-3-5-8-20/h3-5,7-14,18H,2,6,15-17H2,1H3/b14-13+
InChIKeyQFOSSSLDDSVCJH-BUHFOSPRSA-N
MW371.48 g/mol
LogP4.41
Rot. Bonds6

About (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 17460729) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID17460729
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCC2)cc1
InChIInChI=1S/C24H25N3O/c1-2-19-9-11-21(12-10-19)24-22(13-14-23(28)26-15-6-16-26)18-27(25-24)17-20-7-4-3-5-8-20/h3-5,7-14,18H,2,6,15-17H2,1H3/b14-13+
InChIKeyQFOSSSLDDSVCJH-BUHFOSPRSA-N
XLogP4.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 98715989
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56570904
4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007832
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
4-[(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]morpholine-2-carboxamide
CID 60607220
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55466452
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one (CID 17460729) is (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one is CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCC2)cc1.
What is the InChIKey of (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is QFOSSSLDDSVCJH-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H25N3O/c1-2-19-9-11-21(12-10-19)24-22(13-14-23(28)26-15-6-16-26)18-27(25-24)17-20-7-4-3-5-8-20/h3-5,7-14,18H,2,6,15-17H2,1H3/b14-13+.
What are the key properties of (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 371.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 17460729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).