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

C20H18N2O2 — CID 122414196

IUPAC(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C20H18N2O2/c1-14-9-15(13-23)11-17(10-14)20(24)8-7-18-12-19(22-21-18)16-5-3-2-4-6-16/h2-12,23H,13H2,1H3,(H,21,22)/b8-7+
InChIKeyWFKXAPWNEOEGKI-BQYQJAHWSA-N
MW318.38 g/mol
LogP3.77
Rot. Bonds5

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

(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 122414196) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
PubChem CID122414196
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C20H18N2O2/c1-14-9-15(13-23)11-17(10-14)20(24)8-7-18-12-19(22-21-18)16-5-3-2-4-6-16/h2-12,23H,13H2,1H3,(H,21,22)/b8-7+
InChIKeyWFKXAPWNEOEGKI-BQYQJAHWSA-N
XLogP3.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.77
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)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 122414196) is (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?
The InChIKey is WFKXAPWNEOEGKI-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-14-9-15(13-23)11-17(10-14)20(24)8-7-18-12-19(22-21-18)16-5-3-2-4-6-16/h2-12,23H,13H2,1H3,(H,21,22)/b8-7+.
What are the key properties of (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?
(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 318.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 122414196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).