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

C23H24N2O5 — CID 122414108

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
SMILESCOc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1CO
InChIInChI=1S/C23H24N2O5/c1-14-7-17(9-19(13-28)23(14)30-2)22(29)6-5-20-10-21(25-24-20)15-3-4-16(11-26)18(8-15)12-27/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b6-5+
InChIKeyRAKVXDVXKNYQAI-AATRIKPKSA-N
MW408.45 g/mol
LogP2.77
Rot. Bonds8

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

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414108) 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)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
PubChem CID122414108
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
SMILESCOc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1CO
InChIInChI=1S/C23H24N2O5/c1-14-7-17(9-19(13-28)23(14)30-2)22(29)6-5-20-10-21(25-24-20)15-3-4-16(11-26)18(8-15)12-27/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b6-5+
InChIKeyRAKVXDVXKNYQAI-AATRIKPKSA-N
XLogP2.77
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.77
H-Bond Donors ≤ 54
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)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-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

Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117935720
3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82049334
(2E)-2-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-3H-inden-1-one
CID 117928272
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928377
(E)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 117928464
(E)-3-[3-(4-ethoxy-2-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 117928540
(E)-1-(3,4-dimethylphenyl)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928983
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117935652
(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 117935657
(E)-1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117935687
(E)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 117935705
(E)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 117935736

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (CID 122414108) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The InChIKey is RAKVXDVXKNYQAI-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-7-17(9-19(13-28)23(14)30-2)22(29)6-5-20-10-21(25-24-20)15-3-4-16(11-26)18(8-15)12-27/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b6-5+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one has a molecular weight of 408.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).