1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one

C13H22N2O — CID 134301353

IUPAC1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one
SMILESCCCCC(C)(C)C(=O)c1cn(C)nc1C
InChIInChI=1S/C13H22N2O/c1-6-7-8-13(3,4)12(16)11-9-15(5)14-10(11)2/h9H,6-8H2,1-5H3
InChIKeyQHDYVANLNSHSJC-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.13
Rot. Bonds5

About 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one

1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one (PubChem CID 134301353) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one
PubChem CID134301353
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one
SMILESCCCCC(C)(C)C(=O)c1cn(C)nc1C
InChIInChI=1S/C13H22N2O/c1-6-7-8-13(3,4)12(16)11-9-15(5)14-10(11)2/h9H,6-8H2,1-5H3
InChIKeyQHDYVANLNSHSJC-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one (CID 134301353) is 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one is CCCCC(C)(C)C(=O)c1cn(C)nc1C.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one?
The InChIKey is QHDYVANLNSHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-7-8-13(3,4)12(16)11-9-15(5)14-10(11)2/h9H,6-8H2,1-5H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one?
1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-2,2-dimethylhexan-1-one is sourced from PubChem (CID 134301353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).