1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid

C13H16F3N3O3 — CID 120530603

IUPAC1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C13H16F3N3O3/c1-7-9(8(2)19(18-7)6-13(14,15)16)5-10(20)17-12(3-4-12)11(21)22/h3-6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyAJQNPOQKFXGWJJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.34
Rot. Bonds5

About 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 120530603) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
PubChem CID120530603
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C13H16F3N3O3/c1-7-9(8(2)19(18-7)6-13(14,15)16)5-10(20)17-12(3-4-12)11(21)22/h3-6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyAJQNPOQKFXGWJJ-UHFFFAOYSA-N
XLogP1.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 120530196
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512711
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 154740009
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540482
2-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-N,N,2-trimethylpropanamide
CID 75436467
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
CID 120522589
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
CID 120528892
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(5-methyl-3-pyridinyl)methyl]acetamide
CID 75394845
2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527131
2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
CID 112741272

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid (CID 120530603) is 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is AJQNPOQKFXGWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-7-9(8(2)19(18-7)6-13(14,15)16)5-10(20)17-12(3-4-12)11(21)22/h3-6H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.34, 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]acetyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120530603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).