(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C16H17ClN2O — CID 19557420

IUPAC(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2c(Cl)cnn2C)cc1
InChIInChI=1S/C16H17ClN2O/c1-11(2)12-4-6-13(7-5-12)16(20)9-8-15-14(17)10-18-19(15)3/h4-11H,1-3H3/b9-8+
InChIKeyMAQSGDMCOGTOHW-CMDGGOBGSA-N
MW288.78 g/mol
LogP4.09
Rot. Bonds4

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

(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557420) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19557420
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/c2c(Cl)cnn2C)cc1
InChIInChI=1S/C16H17ClN2O/c1-11(2)12-4-6-13(7-5-12)16(20)9-8-15-14(17)10-18-19(15)3/h4-11H,1-3H3/b9-8+
InChIKeyMAQSGDMCOGTOHW-CMDGGOBGSA-N
XLogP4.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557420) is (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/c2c(Cl)cnn2C)cc1.
What is the InChIKey of (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is MAQSGDMCOGTOHW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-11(2)12-4-6-13(7-5-12)16(20)9-8-15-14(17)10-18-19(15)3/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 288.78 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-methylpyrazol-5-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).