(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

C21H19ClN2O — CID 122414209

IUPAC(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc1C
InChIInChI=1S/C21H19ClN2O/c1-13-4-5-16(10-14(13)2)20-12-18(23-24-20)7-9-21(25)17-6-8-19(22)15(3)11-17/h4-12H,1-3H3,(H,23,24)/b9-7+
InChIKeyQQMKJHGZSDTKRH-VQHVLOKHSA-N
MW350.85 g/mol
LogP5.55
Rot. Bonds4

About (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414209) has the molecular formula C21H19ClN2O and a molecular weight of 350.85 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID122414209
Molecular FormulaC21H19ClN2O
Molecular Weight350.85 g/mol
Exact Mass350.12
IUPAC Name(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc1C
InChIInChI=1S/C21H19ClN2O/c1-13-4-5-16(10-14(13)2)20-12-18(23-24-20)7-9-21(25)17-6-8-19(22)15(3)11-17/h4-12H,1-3H3,(H,23,24)/b9-7+
InChIKeyQQMKJHGZSDTKRH-VQHVLOKHSA-N
XLogP5.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414209) is (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is Cc1ccc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc1C.
What is the InChIKey of (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is QQMKJHGZSDTKRH-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H19ClN2O/c1-13-4-5-16(10-14(13)2)20-12-18(23-24-20)7-9-21(25)17-6-8-19(22)15(3)11-17/h4-12H,1-3H3,(H,23,24)/b9-7+.
What are the key properties of (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 350.85 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).