2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone

C12H17ClN2O — CID 104751490

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone
SMILESCc1nn(CC(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-9-11(13)7-15(14-9)8-12(16)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyZDIFWWCJTMPAMS-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.99
Rot. Bonds3

About 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone

2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone (PubChem CID 104751490) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone
PubChem CID104751490
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone
SMILESCc1nn(CC(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-9-11(13)7-15(14-9)8-12(16)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyZDIFWWCJTMPAMS-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-methylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19544037
2-(4-chloro-3-methylpyrazol-1-yl)-N-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]acetamide
CID 125175051
1-cyclohexyl-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 104751125
2-(4-bromopyrazol-1-yl)-1-cyclohexylethanone
CID 115641053
2-(4-bromoindazol-2-yl)-1-cyclohexylethanone
CID 171533832
1-cyclobutyl-2-(4,5-dimethylimidazol-1-yl)ethanone
CID 131025389
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19521011
2-(4-chloro-3-methylpyrazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 91761197
1-cyclopentyl-2-(2-methylimidazol-1-yl)ethanone
CID 115919041
[1-amino-2-[2-(4-chloro-3-methylpyrazol-1-yl)ethyl]cyclopentyl]methanol
CID 79581981
2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 78087875
2-(3-chloroindol-1-yl)-1-cyclopentylethanone
CID 104751384

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone (CID 104751490) is 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone is Cc1nn(CC(=O)C2CCCCC2)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone?
The InChIKey is ZDIFWWCJTMPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9-11(13)7-15(14-9)8-12(16)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3.
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone?
2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone has a molecular weight of 240.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-1-cyclohexylethanone is sourced from PubChem (CID 104751490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).