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

C17H24F3N3O3 — CID 120512711

IUPAC1-[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)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H24F3N3O3/c1-10(13-11(2)22-23(12(13)3)9-17(18,19)20)14(24)21-16(15(25)26)7-5-4-6-8-16/h10H,4-9H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyABYIMGLAKOXZEP-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.07
Rot. Bonds5

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

1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 120512711) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID120512711
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name1-[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)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H24F3N3O3/c1-10(13-11(2)22-23(12(13)3)9-17(18,19)20)14(24)21-16(15(25)26)7-5-4-6-8-16/h10H,4-9H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyABYIMGLAKOXZEP-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid
CID 120516046
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclohexyl)propanamide
CID 110000358
N-but-3-en-2-yl-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 75448260
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 75517638
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid
CID 120518031
(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one
CID 124730640
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 110002601
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
CID 120512131
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 120530196
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 94575228
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
CID 120518218

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (CID 120512711) is 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[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)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ABYIMGLAKOXZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-10(13-11(2)22-23(12(13)3)9-17(18,19)20)14(24)21-16(15(25)26)7-5-4-6-8-16/h10H,4-9H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
1-[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 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120512711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).