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

C23H24N2O4 — CID 122414157

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(C)c(C)c3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C23H24N2O4/c1-14-4-5-16(8-15(14)2)22(28)7-6-19-11-21(25-24-19)17-9-18(12-26)20(13-27)23(10-17)29-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b7-6+
InChIKeyVRIZNSFXCQCZNW-VOTSOKGWSA-N
MW392.46 g/mol
LogP3.58
Rot. Bonds7

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

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 122414157) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID122414157
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(C)c(C)c3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C23H24N2O4/c1-14-4-5-16(8-15(14)2)22(28)7-6-19-11-21(25-24-19)17-9-18(12-26)20(13-27)23(10-17)29-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b7-6+
InChIKeyVRIZNSFXCQCZNW-VOTSOKGWSA-N
XLogP3.58
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3161252
(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269679
Cambridge id 5958138
CID 1358031
3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82049334
3-[4-[2,6-di(propan-2-yl)phenoxy]-3-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 177649237
3-(2-Ethoxyphenyl)-N'-(1-(3-HO-PH)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 5450619
(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)-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-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 122414157) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)c(C)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-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is VRIZNSFXCQCZNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14-4-5-16(8-15(14)2)22(28)7-6-19-11-21(25-24-19)17-9-18(12-26)20(13-27)23(10-17)29-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b7-6+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 392.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).