4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid

C17H24F3N3O3 — CID 120524482

IUPAC4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24F3N3O3/c1-9(14-10(2)22-23(11(14)3)8-17(18,19)20)15(24)21-13-6-4-12(5-7-13)16(25)26/h9,12-13H,4-8H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyUDGLQQKZPCBHKX-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid

4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 120524482) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID120524482
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24F3N3O3/c1-9(14-10(2)22-23(11(14)3)8-17(18,19)20)15(24)21-13-6-4-12(5-7-13)16(25)26/h9,12-13H,4-8H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyUDGLQQKZPCBHKX-UHFFFAOYSA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (CID 120524482) is 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UDGLQQKZPCBHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-9(14-10(2)22-23(11(14)3)8-17(18,19)20)15(24)21-13-6-4-12(5-7-13)16(25)26/h9,12-13H,4-8H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120524482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).