[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate

C18H22N2O2 — CID 660944

IUPAC[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate
SMILESCc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2)n1
InChIInChI=1S/C18H22N2O2/c1-13-12-14(2)20(19-13)16-10-6-7-11-17(16)22-18(21)15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11H2,1-2H3
InChIKeyHERYUPICABEHNB-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.84
Rot. Bonds3

About [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate

[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate (PubChem CID 660944) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate
PubChem CID660944
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate
SMILESCc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2)n1
InChIInChI=1S/C18H22N2O2/c1-13-12-14(2)20(19-13)16-10-6-7-11-17(16)22-18(21)15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11H2,1-2H3
InChIKeyHERYUPICABEHNB-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate?
The IUPAC name of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate (CID 660944) is [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate.
What is the SMILES notation for [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate?
The canonical SMILES for [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate is Cc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2)n1.
What is the InChIKey of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate?
The InChIKey is HERYUPICABEHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-12-14(2)20(19-13)16-10-6-7-11-17(16)22-18(21)15-8-4-3-5-9-15/h3-5,8-9,12,16-17H,6-7,10-11H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate?
[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate has a molecular weight of 298.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] benzoate is sourced from PubChem (CID 660944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).