4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one

C13H20N2O — CID 82870270

IUPAC4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2ccn(C)n2)C1
InChIInChI=1S/C13H20N2O/c1-3-10-4-5-13(16)11(8-10)9-12-6-7-15(2)14-12/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeySMCVQNKFXIAKPB-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.36
Rot. Bonds3

About 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one

4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one (PubChem CID 82870270) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one
PubChem CID82870270
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2ccn(C)n2)C1
InChIInChI=1S/C13H20N2O/c1-3-10-4-5-13(16)11(8-10)9-12-6-7-15(2)14-12/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeySMCVQNKFXIAKPB-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 82869773
2-methyl-3-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 82870749
4-ethyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044525
4-ethyl-2-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-one
CID 63399215
4-propan-2-yl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-one
CID 64773293
2-(cyclopropylmethyl)-4-ethylcyclohexan-1-one
CID 79417674
1-(3-ethylcyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868647
4-ethyl-2-(quinolin-4-ylmethyl)cyclohexan-1-one
CID 79417857
3-[(1-methylpyrazol-3-yl)methyl]piperidin-2-one
CID 104679143
2-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399256
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 55185959
4-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cyclohexan-1-one
CID 62612233

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one (CID 82870270) is 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one is CCC1CCC(=O)C(Cc2ccn(C)n2)C1.
What is the InChIKey of 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one?
The InChIKey is SMCVQNKFXIAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-10-4-5-13(16)11(8-10)9-12-6-7-15(2)14-12/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one?
4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one has a molecular weight of 220.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 82870270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).