2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone

C16H25ClN2O2 — CID 116749459

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2c(C)nn(C)c2Cl)CCC(C)CC1
InChIInChI=1S/C16H25ClN2O2/c1-5-21-16(8-6-11(2)7-9-16)14(20)10-13-12(3)18-19(4)15(13)17/h11H,5-10H2,1-4H3
InChIKeyXURANDNLKREHPJ-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.48
Rot. Bonds5

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone (PubChem CID 116749459) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
PubChem CID116749459
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2c(C)nn(C)c2Cl)CCC(C)CC1
InChIInChI=1S/C16H25ClN2O2/c1-5-21-16(8-6-11(2)7-9-16)14(20)10-13-12(3)18-19(4)15(13)17/h11H,5-10H2,1-4H3
InChIKeyXURANDNLKREHPJ-UHFFFAOYSA-N
XLogP3.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone (CID 116749459) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone is CCOC1(C(=O)Cc2c(C)nn(C)c2Cl)CCC(C)CC1.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
The InChIKey is XURANDNLKREHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-5-21-16(8-6-11(2)7-9-16)14(20)10-13-12(3)18-19(4)15(13)17/h11H,5-10H2,1-4H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone has a molecular weight of 312.84 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).