[3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone

C18H18N2O2 — CID 54581828

IUPAC[3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)C(c2cccc(C)c2O)C1
InChIInChI=1S/C18H18N2O2/c1-12-7-6-10-15(17(12)21)16-11-13(2)19-20(16)18(22)14-8-4-3-5-9-14/h3-10,16,21H,11H2,1-2H3
InChIKeyGXBNYSSRGIAGID-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.66
Rot. Bonds2

About [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone

[3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 54581828) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID54581828
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name[3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)C(c2cccc(C)c2O)C1
InChIInChI=1S/C18H18N2O2/c1-12-7-6-10-15(17(12)21)16-11-13(2)19-20(16)18(22)14-8-4-3-5-9-14/h3-10,16,21H,11H2,1-2H3
InChIKeyGXBNYSSRGIAGID-UHFFFAOYSA-N
XLogP3.66
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 54581828) is [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone is CC1=NN(C(=O)c2ccccc2)C(c2cccc(C)c2O)C1.
What is the InChIKey of [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is GXBNYSSRGIAGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-7-6-10-15(17(12)21)16-11-13(2)19-20(16)18(22)14-8-4-3-5-9-14/h3-10,16,21H,11H2,1-2H3.
What are the key properties of [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 294.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 54581828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).