(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

C23H24N2O6 — CID 90718192

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC
InChIInChI=1S/C23H24N2O6/c1-27-19-9-6-14(10-20(19)28-2)18(26)8-7-16-13-17(25-24-16)15-11-21(29-3)23(31-5)22(12-15)30-4/h6-13H,1-5H3,(H,24,25)/b8-7+
InChIKeyAEKHVVUIZHWELD-BQYQJAHWSA-N
MW424.45 g/mol
LogP4.02
Rot. Bonds9

About (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 90718192) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID90718192
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC
InChIInChI=1S/C23H24N2O6/c1-27-19-9-6-14(10-20(19)28-2)18(26)8-7-16-13-17(25-24-16)15-11-21(29-3)23(31-5)22(12-15)30-4/h6-13H,1-5H3,(H,24,25)/b8-7+
InChIKeyAEKHVVUIZHWELD-BQYQJAHWSA-N
XLogP4.02
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 90718192) is (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is AEKHVVUIZHWELD-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-27-19-9-6-14(10-20(19)28-2)18(26)8-7-16-13-17(25-24-16)15-11-21(29-3)23(31-5)22(12-15)30-4/h6-13H,1-5H3,(H,24,25)/b8-7+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 424.45 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 90718192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).