ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H17F3N2O3 — CID 63234906

IUPACethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCCC2O)c1C(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-2-21-12(20)8-7-17-18(11(8)13(14,15)16)9-5-3-4-6-10(9)19/h7,9-10,19H,2-6H2,1H3
InChIKeyCTUIMKHTCNJQLX-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.55
Rot. Bonds3

About ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 63234906) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID63234906
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nameethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCCC2O)c1C(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-2-21-12(20)8-7-17-18(11(8)13(14,15)16)9-5-3-4-6-10(9)19/h7,9-10,19H,2-6H2,1H3
InChIKeyCTUIMKHTCNJQLX-UHFFFAOYSA-N
XLogP2.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383601
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651027
ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
CID 173179527
benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383602
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 63234906) is ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCCC2O)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CTUIMKHTCNJQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-2-21-12(20)8-7-17-18(11(8)13(14,15)16)9-5-3-4-6-10(9)19/h7,9-10,19H,2-6H2,1H3.
What are the key properties of ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63234906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).