(Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C21H19ClN2O2 — CID 138392436

IUPAC(Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2)n2nc(C)cc2C)cc1
InChIInChI=1S/C21H19ClN2O2/c1-14-12-15(2)24(23-14)20(13-16-4-8-18(22)9-5-16)21(25)17-6-10-19(26-3)11-7-17/h4-13H,1-3H3/b20-13-
InChIKeyYQOKJHXIXKRMSL-MOSHPQCFSA-N
MW366.85 g/mol
LogP5.04
Rot. Bonds5

About (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

(Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 138392436) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID138392436
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name(Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2)n2nc(C)cc2C)cc1
InChIInChI=1S/C21H19ClN2O2/c1-14-12-15(2)24(23-14)20(13-16-4-8-18(22)9-5-16)21(25)17-6-10-19(26-3)11-7-17/h4-13H,1-3H3/b20-13-
InChIKeyYQOKJHXIXKRMSL-MOSHPQCFSA-N
XLogP5.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 138392436) is (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2)n2nc(C)cc2C)cc1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YQOKJHXIXKRMSL-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-14-12-15(2)24(23-14)20(13-16-4-8-18(22)9-5-16)21(25)17-6-10-19(26-3)11-7-17/h4-13H,1-3H3/b20-13-.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 366.85 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 138392436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).