3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one

C16H20N2O — CID 105091340

IUPAC3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H20N2O/c1-3-7-13(2)12-16(19)15-10-11-18(17-15)14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3
InChIKeyHKCOAQKOPOWFHL-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.88
Rot. Bonds6

About 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one

3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one (PubChem CID 105091340) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
PubChem CID105091340
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H20N2O/c1-3-7-13(2)12-16(19)15-10-11-18(17-15)14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3
InChIKeyHKCOAQKOPOWFHL-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one (CID 105091340) is 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one is CCCC(C)CC(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one?
The InChIKey is HKCOAQKOPOWFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-7-13(2)12-16(19)15-10-11-18(17-15)14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3.
What are the key properties of 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one?
3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one is sourced from PubChem (CID 105091340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).