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

C18H21FN2O2 — CID 3832966

IUPAC[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate
SMILESCc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2F)n1
InChIInChI=1S/C18H21FN2O2/c1-12-11-13(2)21(20-12)16-9-5-6-10-17(16)23-18(22)14-7-3-4-8-15(14)19/h3-4,7-8,11,16-17H,5-6,9-10H2,1-2H3
InChIKeyAUHRYULJCBPMPG-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.98
Rot. Bonds3

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

[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate (PubChem CID 3832966) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate
PubChem CID3832966
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate
SMILESCc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2F)n1
InChIInChI=1S/C18H21FN2O2/c1-12-11-13(2)21(20-12)16-9-5-6-10-17(16)23-18(22)14-7-3-4-8-15(14)19/h3-4,7-8,11,16-17H,5-6,9-10H2,1-2H3
InChIKeyAUHRYULJCBPMPG-UHFFFAOYSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.98
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] 2-fluorobenzoate?
The IUPAC name of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate (CID 3832966) is [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
The canonical SMILES for [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate is Cc1cc(C)n(C2CCCCC2OC(=O)c2ccccc2F)n1.
What is the InChIKey of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
The InChIKey is AUHRYULJCBPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-12-11-13(2)21(20-12)16-9-5-6-10-17(16)23-18(22)14-7-3-4-8-15(14)19/h3-4,7-8,11,16-17H,5-6,9-10H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate has a molecular weight of 316.38 g/mol, XLogP of 3.98, 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] 2-fluorobenzoate is sourced from PubChem (CID 3832966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).