3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C17H19N3O2 — CID 4867218

IUPAC3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=CNc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C17H19N3O2/c1-4-20-12(2)16(11-19-20)17(22)9-10-18-15-7-5-14(6-8-15)13(3)21/h5-11,18H,4H2,1-3H3
InChIKeyXEODJUGWEPMHKG-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.22
Rot. Bonds6

About 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4867218) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4867218
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=CNc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C17H19N3O2/c1-4-20-12(2)16(11-19-20)17(22)9-10-18-15-7-5-14(6-8-15)13(3)21/h5-11,18H,4H2,1-3H3
InChIKeyXEODJUGWEPMHKG-UHFFFAOYSA-N
XLogP3.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(Z)-3-(4-acetylanilino)-1-naphthalen-2-ylprop-2-en-1-one
CID 5345610
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 3461476
N-(4-acetylphenyl)-4-amino-1-ethylpyrazole-5-carboxamide
CID 65357059
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848
1-[4-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 72849446

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 4867218) is 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)C=CNc2ccc(C(C)=O)cc2)c1C.
What is the InChIKey of 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is XEODJUGWEPMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-4-20-12(2)16(11-19-20)17(22)9-10-18-15-7-5-14(6-8-15)13(3)21/h5-11,18H,4H2,1-3H3.
What are the key properties of 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 297.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4867218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).