(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C27H24N2O4 — CID 6147802

IUPAC(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H24N2O4/c1-31-22-12-9-19(10-13-22)27-20(18-29(28-27)21-7-5-4-6-8-21)11-16-25(30)24-15-14-23(32-2)17-26(24)33-3/h4-18H,1-3H3/b16-11+
InChIKeyDCQMPIDMQCHZDW-LFIBNONCSA-N
MW440.50 g/mol
LogP5.46
Rot. Bonds8

About (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 6147802) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID6147802
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H24N2O4/c1-31-22-12-9-19(10-13-22)27-20(18-29(28-27)21-7-5-4-6-8-21)11-16-25(30)24-15-14-23(32-2)17-26(24)33-3/h4-18H,1-3H3/b16-11+
InChIKeyDCQMPIDMQCHZDW-LFIBNONCSA-N
XLogP5.46
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 6147802) is (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is DCQMPIDMQCHZDW-LFIBNONCSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-31-22-12-9-19(10-13-22)27-20(18-29(28-27)21-7-5-4-6-8-21)11-16-25(30)24-15-14-23(32-2)17-26(24)33-3/h4-18H,1-3H3/b16-11+.
What are the key properties of (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 440.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 6147802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).