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

C23H24N2O5 — CID 122414089

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C23H24N2O5/c1-14-5-15(11-26)7-17(6-14)22(29)4-3-19-10-21(25-24-19)16-8-18(12-27)20(13-28)23(9-16)30-2/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b4-3+
InChIKeyDUYNILPGLHDSQC-ONEGZZNKSA-N
MW408.45 g/mol
LogP2.77
Rot. Bonds8

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

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414089) 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-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
PubChem CID122414089
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-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C23H24N2O5/c1-14-5-15(11-26)7-17(6-14)22(29)4-3-19-10-21(25-24-19)16-8-18(12-27)20(13-28)23(9-16)30-2/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b4-3+
InChIKeyDUYNILPGLHDSQC-ONEGZZNKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (CID 122414089) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-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-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The InChIKey is DUYNILPGLHDSQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-5-15(11-26)7-17(6-14)22(29)4-3-19-10-21(25-24-19)16-8-18(12-27)20(13-28)23(9-16)30-2/h3-10,26-28H,11-13H2,1-2H3,(H,24,25)/b4-3+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-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)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).