2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one

C13H16N2O — CID 122703716

IUPAC2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCC(C)C(=O)N1N=CCC1c1ccccc1
InChIInChI=1S/C13H16N2O/c1-10(2)13(16)15-12(8-9-14-15)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKeyGYEXJXFNDIJKJY-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.60
Rot. Bonds2

About 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one

2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one (PubChem CID 122703716) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
PubChem CID122703716
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCC(C)C(=O)N1N=CCC1c1ccccc1
InChIInChI=1S/C13H16N2O/c1-10(2)13(16)15-12(8-9-14-15)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKeyGYEXJXFNDIJKJY-UHFFFAOYSA-N
XLogP2.60
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one (CID 122703716) is 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one is CC(C)C(=O)N1N=CCC1c1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one?
The InChIKey is GYEXJXFNDIJKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(2)13(16)15-12(8-9-14-15)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3.
What are the key properties of 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one?
2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one is sourced from PubChem (CID 122703716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).