methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

C12H16F3N3O2 — CID 146598521

IUPACmethyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(N)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N3O2/c1-20-11(19)7-2-4-8(5-3-7)18-6-9(16)10(17-18)12(13,14)15/h6-8H,2-5,16H2,1H3
InChIKeyQUPSLOOQQXIVPJ-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 146598521) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID146598521
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(N)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N3O2/c1-20-11(19)7-2-4-8(5-3-7)18-6-9(16)10(17-18)12(13,14)15/h6-8H,2-5,16H2,1H3
InChIKeyQUPSLOOQQXIVPJ-UHFFFAOYSA-N
XLogP2.39
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6,6-dimethyl-1-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)piperidine-3-carboxylate
CID 168300073
1-[4-(3-Aminopropoxymethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-amine
CID 146598354
tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
CID 146598357
Methyl trans-4-[5-(difluoromethyl)-4-nitro-pyrazol-1-yl]cyclohexanecarboxylate
CID 146598514
tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 146598626
Cyclohexanemethanol, 4-[4-amino-3-(difluoromethyl)-1H-pyrazol-1-yl]-, trans-
CID 146598754
Ethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598928
Methyl trans-4-[3-(Difluoromethyl)-4-nitro-1-pyrazolyl]cyclohexanecarboxylate
CID 146598944
Methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 146599001
1-[4-[3-(3-Aminopropoxy)propoxymethyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-amine
CID 146599036
Ethyl trans-4-[3-(difluoromethyl)-4-nitro-pyrazol-1-yl]cyclohexanecarboxylate
CID 146599221
4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid
CID 146599255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 146598521) is methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(N)c(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is QUPSLOOQQXIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-11(19)7-2-4-8(5-3-7)18-6-9(16)10(17-18)12(13,14)15/h6-8H,2-5,16H2,1H3.
What are the key properties of methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146598521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).