(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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Related Compounds

2-(5-(furan-2-yl)-1H-pyrazol-3-yl)naphthalen-1-ol
CID 719865
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928347
(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269679
[3-(2-hydroxy-5-methoxyphenyl)-1H-pyrazol-4-yl](2-methylphenyl)methanone
CID 659692
Cambridge id 5958138
CID 1358031
3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82049334
3-(2-Ethoxyphenyl)-N'-(1-(3-HO-PH)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 5450619
(2E)-2-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-3H-inden-1-one
CID 117928272
(E)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 117928464
(E)-1-(3,4-dimethylphenyl)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928983
(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 117935657
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[3-[4-(hydroxymethoxy)-3-methylphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117935882

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).