1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one

C18H18N2O2 — CID 2146995

IUPAC1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1NC(c2ccccc2)=C[C@@H]1c1ccccc1O
InChIInChI=1S/C18H18N2O2/c1-2-18(22)20-16(14-10-6-7-11-17(14)21)12-15(19-20)13-8-4-3-5-9-13/h3-12,16,19,21H,2H2,1H3/t16-/m1/s1
InChIKeyMMSZJWSUPCUSMF-MRXNPFEDSA-N
MW294.35 g/mol
LogP3.23
Rot. Bonds3

About 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one

1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one (PubChem CID 2146995) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one
PubChem CID2146995
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1NC(c2ccccc2)=C[C@@H]1c1ccccc1O
InChIInChI=1S/C18H18N2O2/c1-2-18(22)20-16(14-10-6-7-11-17(14)21)12-15(19-20)13-8-4-3-5-9-13/h3-12,16,19,21H,2H2,1H3/t16-/m1/s1
InChIKeyMMSZJWSUPCUSMF-MRXNPFEDSA-N
XLogP3.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
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 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one (CID 2146995) is 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1NC(c2ccccc2)=C[C@@H]1c1ccccc1O.
What is the InChIKey of 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is MMSZJWSUPCUSMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-18(22)20-16(14-10-6-7-11-17(14)21)12-15(19-20)13-8-4-3-5-9-13/h3-12,16,19,21H,2H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one?
1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 2146995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).