1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone

C13H20ClN3O — CID 114669462

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone
SMILESCNC1(CC(=O)c2c(Cl)cnn2C)CCCCC1
InChIInChI=1S/C13H20ClN3O/c1-15-13(6-4-3-5-7-13)8-11(18)12-10(14)9-16-17(12)2/h9,15H,3-8H2,1-2H3
InChIKeyQYPIREDLGSWEHF-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.57
Rot. Bonds4

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone

1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone (PubChem CID 114669462) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone
PubChem CID114669462
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone
SMILESCNC1(CC(=O)c2c(Cl)cnn2C)CCCCC1
InChIInChI=1S/C13H20ClN3O/c1-15-13(6-4-3-5-7-13)8-11(18)12-10(14)9-16-17(12)2/h9,15H,3-8H2,1-2H3
InChIKeyQYPIREDLGSWEHF-UHFFFAOYSA-N
XLogP2.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone (CID 114669462) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone is CNC1(CC(=O)c2c(Cl)cnn2C)CCCCC1.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone?
The InChIKey is QYPIREDLGSWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-15-13(6-4-3-5-7-13)8-11(18)12-10(14)9-16-17(12)2/h9,15H,3-8H2,1-2H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone?
1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone has a molecular weight of 269.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone is sourced from PubChem (CID 114669462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).