(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one

C20H17ClN2O — CID 6109270

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C20H17ClN2O/c1-14-8-10-16(11-9-14)19(24)13-12-18-15(2)22-23(20(18)21)17-6-4-3-5-7-17/h3-13H,1-2H3/b13-12+
InChIKeyZUQILQMRAXSFAW-OUKQBFOZSA-N
MW336.82 g/mol
LogP5.04
Rot. Bonds4

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 6109270) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID6109270
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C20H17ClN2O/c1-14-8-10-16(11-9-14)19(24)13-12-18-15(2)22-23(20(18)21)17-6-4-3-5-7-17/h3-13H,1-2H3/b13-12+
InChIKeyZUQILQMRAXSFAW-OUKQBFOZSA-N
XLogP5.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.82
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one (CID 6109270) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is ZUQILQMRAXSFAW-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H17ClN2O/c1-14-8-10-16(11-9-14)19(24)13-12-18-15(2)22-23(20(18)21)17-6-4-3-5-7-17/h3-13H,1-2H3/b13-12+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 336.82 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6109270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).