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

C20H17FN2O2 — CID 122414073

IUPAC(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1
InChIInChI=1S/C20H17FN2O2/c1-13-2-5-15(6-3-13)20(25)9-7-16-11-19(23-22-16)17-8-4-14(12-24)10-18(17)21/h2-11,24H,12H2,1H3,(H,22,23)/b9-7+
InChIKeySSGXRIGADCIJDY-VQHVLOKHSA-N
MW336.37 g/mol
LogP3.91
Rot. Bonds5

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

(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 122414073) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID122414073
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1
InChIInChI=1S/C20H17FN2O2/c1-13-2-5-15(6-3-13)20(25)9-7-16-11-19(23-22-16)17-8-4-14(12-24)10-18(17)21/h2-11,24H,12H2,1H3,(H,22,23)/b9-7+
InChIKeySSGXRIGADCIJDY-VQHVLOKHSA-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-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 122414073) is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)cc1.
What is the InChIKey of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is SSGXRIGADCIJDY-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-13-2-5-15(6-3-13)20(25)9-7-16-11-19(23-22-16)17-8-4-14(12-24)10-18(17)21/h2-11,24H,12H2,1H3,(H,22,23)/b9-7+.
What are the key properties of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-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-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).