(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

C23H24N2O5 — CID 122414081

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C
InChIInChI=1S/C23H24N2O5/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b6-5+
InChIKeyGHSSAWUDKVDQRR-AATRIKPKSA-N
MW408.45 g/mol
LogP3.28
Rot. Bonds8

About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (PubChem CID 122414081) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
PubChem CID122414081
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C
InChIInChI=1S/C23H24N2O5/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b6-5+
InChIKeyGHSSAWUDKVDQRR-AATRIKPKSA-N
XLogP3.28
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (CID 122414081) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The InChIKey is GHSSAWUDKVDQRR-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b6-5+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one has a molecular weight of 408.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).