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

C21H19FN2O3 — CID 122414136

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1F
InChIInChI=1S/C21H19FN2O3/c1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b7-5+
InChIKeyINIGKZZWSBWAGM-FNORWQNLSA-N
MW366.39 g/mol
LogP3.40
Rot. Bonds6

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

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (PubChem CID 122414136) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
PubChem CID122414136
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1F
InChIInChI=1S/C21H19FN2O3/c1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b7-5+
InChIKeyINIGKZZWSBWAGM-FNORWQNLSA-N
XLogP3.40
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)phenyl]-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)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (CID 122414136) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-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)phenyl]-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)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1F.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The InChIKey is INIGKZZWSBWAGM-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b7-5+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one has a molecular weight of 366.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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-(4-fluoro-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).