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

C18H21FN2O2 — CID 951419

IUPAC[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate
SMILESCc1cc(C)n([C@@H]2CCCC[C@H]2OC(=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/t16-,17-/m1/s1
InChIKeyAUHRYULJCBPMPG-IAGOWNOFSA-N
MW316.38 g/mol
LogP3.98
Rot. Bonds3

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

[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate (PubChem CID 951419) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate
PubChem CID951419
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate
SMILESCc1cc(C)n([C@@H]2CCCC[C@H]2OC(=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/t16-,17-/m1/s1
InChIKeyAUHRYULJCBPMPG-IAGOWNOFSA-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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Related Compounds

[2-(2-fluorobenzoyl)oxycyclohexyl] 2-fluorobenzoate
CID 45155689
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-fluorobenzamide
CID 39853458
(cyclohexylamino) 2-fluorobenzoate
CID 144857629
2-(3,5-dimethylpyrazol-1-yl)cyclohexane-1-carbohydrazide
CID 67468975
(2-fluorophenyl)-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 92554001
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
(2-ethylcyclohexyl) 3-fluoropyridine-4-carboxylate
CID 113240762
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
The IUPAC name of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate (CID 951419) is [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate.
What is the SMILES notation for [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
The canonical SMILES for [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate is Cc1cc(C)n([C@@H]2CCCC[C@H]2OC(=O)c2ccccc2F)n1.
What is the InChIKey of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
The InChIKey is AUHRYULJCBPMPG-IAGOWNOFSA-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/t16-,17-/m1/s1.
What are the key properties of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate?
[(1R,2R)-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 [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 2-fluorobenzoate is sourced from PubChem (CID 951419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).