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

C20H17FN2O2 — CID 122414096

IUPAC(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C20H17FN2O2/c1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15/h2-11,24H,12H2,1H3,(H,22,23)/b7-6+
InChIKeyNYNGVTUFMWNVMY-VOTSOKGWSA-N
MW336.37 g/mol
LogP3.91
Rot. Bonds5

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

(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414096) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
PubChem CID122414096
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C20H17FN2O2/c1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15/h2-11,24H,12H2,1H3,(H,22,23)/b7-6+
InChIKeyNYNGVTUFMWNVMY-VOTSOKGWSA-N
XLogP3.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (CID 122414096) is (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)c1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The InChIKey is NYNGVTUFMWNVMY-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-13-8-14(12-24)10-16(9-13)20(25)7-6-18-11-19(23-22-18)15-2-4-17(21)5-3-15/h2-11,24H,12H2,1H3,(H,22,23)/b7-6+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one has a molecular weight of 336.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).