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

C13H11ClN2O — CID 19553006

IUPAC(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O/c1-16-12(8-9-15-16)6-7-13(17)10-2-4-11(14)5-3-10/h2-9H,1H3/b7-6+
InChIKeyKQTYJYJIOPBEJG-VOTSOKGWSA-N
MW246.70 g/mol
LogP2.97
Rot. Bonds3

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

(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553006) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553006
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O/c1-16-12(8-9-15-16)6-7-13(17)10-2-4-11(14)5-3-10/h2-9H,1H3/b7-6+
InChIKeyKQTYJYJIOPBEJG-VOTSOKGWSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-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)-3-(2-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557362
3-(2-methylpyrazol-3-yl)-1-(3-pyridin-4-ylphenyl)prop-2-en-1-one
CID 91942990
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635097
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
CID 166472401
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557370
(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92856000
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
(E)-3-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 11393377

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 19553006) is (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is KQTYJYJIOPBEJG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-16-12(8-9-15-16)6-7-13(17)10-2-4-11(14)5-3-10/h2-9H,1H3/b7-6+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 246.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).