1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C13H16F3N3O3 — CID 56811887

IUPAC1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)9-4-7-19(18-9)8-10(20)17-12(11(21)22)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,17,20)(H,21,22)
InChIKeyXSPSCRJTZHJKSY-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.81
Rot. Bonds4

About 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 56811887) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID56811887
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)9-4-7-19(18-9)8-10(20)17-12(11(21)22)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,17,20)(H,21,22)
InChIKeyXSPSCRJTZHJKSY-UHFFFAOYSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(Trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid
CID 114989809
1-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 131962010
1-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 137832393
6,6,6-Trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
CID 150783265
Ethyl 1-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823400
Methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 162470741
Methyl 1-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 172587004
1-[3-(Difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 175176359
4-[2-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid
CID 175181284
4-[[4-Amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 175363726
2-[[4-Amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 175472226
2-[[1-(2-Ethylpyrazol-3-yl)-2,2,2-trifluoroethyl]amino]-2-(4-methylcyclohexyl)acetic acid
CID 176349368

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 56811887) is 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1ccc(C(F)(F)F)n1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XSPSCRJTZHJKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)9-4-7-19(18-9)8-10(20)17-12(11(21)22)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,17,20)(H,21,22).
What are the key properties of 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56811887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).