4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one

C12H20N2O — CID 103024188

IUPAC4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
SMILESCCC(CC)C(=O)CCc1ccnn1C
InChIInChI=1S/C12H20N2O/c1-4-10(5-2)12(15)7-6-11-8-9-13-14(11)3/h8-10H,4-7H2,1-3H3
InChIKeyACSBFGVQUUZHBQ-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.36
Rot. Bonds6

About 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one

4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one (PubChem CID 103024188) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one.

Molecular Properties

Compound Name4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
PubChem CID103024188
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
SMILESCCC(CC)C(=O)CCc1ccnn1C
InChIInChI=1S/C12H20N2O/c1-4-10(5-2)12(15)7-6-11-8-9-13-14(11)3/h8-10H,4-7H2,1-3H3
InChIKeyACSBFGVQUUZHBQ-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024265
1-cyclopropyl-1-ethoxy-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007918
2-[(2-methylpyrazol-3-yl)methyl]butanoic acid
CID 83828502
1-amino-4-(2-methylpyrazol-3-yl)-1-phenylbutan-2-one
CID 103023503
5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
CID 103458670
1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 64516316
2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004732
1-(2-methylpyrazol-3-yl)hexane-3,4-diol
CID 103454643
5-amino-4,4,5-trimethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103023752
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one?
The IUPAC name of 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one (CID 103024188) is 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one.
What is the SMILES notation for 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one?
The canonical SMILES for 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one is CCC(CC)C(=O)CCc1ccnn1C.
What is the InChIKey of 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one?
The InChIKey is ACSBFGVQUUZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-10(5-2)12(15)7-6-11-8-9-13-14(11)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one?
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one has a molecular weight of 208.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one is sourced from PubChem (CID 103024188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).