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

C12H16F3N3O2 — CID 172587004

IUPACmethyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(n2cc(N)c(C(F)(F)F)n2)CCCCC1
InChIInChI=1S/C12H16F3N3O2/c1-20-10(19)11(5-3-2-4-6-11)18-7-8(16)9(17-18)12(13,14)15/h7H,2-6,16H2,1H3
InChIKeyNWIHUMQFVJAHFL-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.32
Rot. Bonds2

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

methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 172587004) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID172587004
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(n2cc(N)c(C(F)(F)F)n2)CCCCC1
InChIInChI=1S/C12H16F3N3O2/c1-20-10(19)11(5-3-2-4-6-11)18-7-8(16)9(17-18)12(13,14)15/h7H,2-6,16H2,1H3
InChIKeyNWIHUMQFVJAHFL-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 137832393
methyl (2S)-3-cyclopentyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 59233409
Methyl 3-cyclopentyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 67130796
Methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598521
Ethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598928
Methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 146599001
Methyl trans-4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexanecarboxylate
CID 146599312
Ethyl 1-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823400
Ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823563
Methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 162470741
Methyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 162470769
Methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate
CID 164596412

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 172587004) is methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1(n2cc(N)c(C(F)(F)F)n2)CCCCC1.
What is the InChIKey of methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is NWIHUMQFVJAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-10(19)11(5-3-2-4-6-11)18-7-8(16)9(17-18)12(13,14)15/h7H,2-6,16H2,1H3.
What are the key properties of methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172587004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).