1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C12H16F3N3O2 — CID 79637825

IUPAC1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H16F3N3O2/c1-16-11(10(19)20)5-2-3-8(7-11)18-6-4-9(17-18)12(13,14)15/h4,6,8,16H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyUONRONTVSBVDAI-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.06
Rot. Bonds3

About 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 79637825) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID79637825
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H16F3N3O2/c1-16-11(10(19)20)5-2-3-8(7-11)18-6-4-9(17-18)12(13,14)15/h4,6,8,16H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyUONRONTVSBVDAI-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 79637825) is 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UONRONTVSBVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-16-11(10(19)20)5-2-3-8(7-11)18-6-4-9(17-18)12(13,14)15/h4,6,8,16H,2-3,5,7H2,1H3,(H,19,20).
What are the key properties of 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).