(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C15H16N2O — CID 47079831

IUPAC(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1C
InChIInChI=1S/C15H16N2O/c1-11-4-5-13(8-12(11)2)6-7-15(18)14-9-16-17(3)10-14/h4-10H,1-3H3/b7-6+
InChIKeyHFJRVXCWOULONY-VOTSOKGWSA-N
MW240.31 g/mol
LogP2.93
Rot. Bonds3

About (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 47079831) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID47079831
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1C
InChIInChI=1S/C15H16N2O/c1-11-4-5-13(8-12(11)2)6-7-15(18)14-9-16-17(3)10-14/h4-10H,1-3H3/b7-6+
InChIKeyHFJRVXCWOULONY-VOTSOKGWSA-N
XLogP2.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 47079842
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 76870934
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543302
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
(2E,4Z)-1-(1-methylpyrazol-4-yl)-5-phenylpenta-2,4-dien-1-one
CID 97462404
(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19543332

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 47079831) is (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is HFJRVXCWOULONY-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16N2O/c1-11-4-5-13(8-12(11)2)6-7-15(18)14-9-16-17(3)10-14/h4-10H,1-3H3/b7-6+.
What are the key properties of (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 240.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47079831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).