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

C22H21FN2O4 — CID 122414129

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(F)c(C)c3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C22H21FN2O4/c1-13-7-14(3-5-19(13)23)21(28)6-4-17-10-20(25-24-17)15-8-16(11-26)18(12-27)22(9-15)29-2/h3-10,26-27H,11-12H2,1-2H3,(H,24,25)/b6-4+
InChIKeyFRNGSZOHOHCELQ-GQCTYLIASA-N
MW396.42 g/mol
LogP3.41
Rot. Bonds7

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

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (PubChem CID 122414129) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-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-fluoro-3-methylphenyl)prop-2-en-1-one
PubChem CID122414129
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc(F)c(C)c3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C22H21FN2O4/c1-13-7-14(3-5-19(13)23)21(28)6-4-17-10-20(25-24-17)15-8-16(11-26)18(12-27)22(9-15)29-2/h3-10,26-27H,11-12H2,1-2H3,(H,24,25)/b6-4+
InChIKeyFRNGSZOHOHCELQ-GQCTYLIASA-N
XLogP3.41
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.41
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

3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82049334
3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 11258951
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-fluorobenzamide
CID 67194535
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928259
(2E)-2-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-3H-inden-1-one
CID 117928272
(E)-3-[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 117928301
(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-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 117928387
(E)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 117928406
(E)-1-(3,4-difluorophenyl)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928431
(E)-3-[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 117928457
(E)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 117928464

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-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-fluoro-3-methylphenyl)prop-2-en-1-one (CID 122414129) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-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-fluoro-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-fluoro-3-methylphenyl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(F)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-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The InChIKey is FRNGSZOHOHCELQ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-13-7-14(3-5-19(13)23)21(28)6-4-17-10-20(25-24-17)15-8-16(11-26)18(12-27)22(9-15)29-2/h3-10,26-27H,11-12H2,1-2H3,(H,24,25)/b6-4+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one has a molecular weight of 396.42 g/mol, XLogP of 3.41, 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-(4-fluoro-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).