3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C13H14F3N3O3 — CID 154848750

IUPAC3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCn1cc(CC(=O)N2CC3CC3(C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O3/c1-18-4-7(10(17-18)13(14,15)16)2-9(20)19-5-8-3-12(8,6-19)11(21)22/h4,8H,2-3,5-6H2,1H3,(H,21,22)
InChIKeyVVHHMLMEMNOVQB-UHFFFAOYSA-N
MW317.27 g/mol
LogP0.91
Rot. Bonds3

About 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 154848750) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID154848750
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCn1cc(CC(=O)N2CC3CC3(C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O3/c1-18-4-7(10(17-18)13(14,15)16)2-9(20)19-5-8-3-12(8,6-19)11(21)22/h4,8H,2-3,5-6H2,1H3,(H,21,22)
InChIKeyVVHHMLMEMNOVQB-UHFFFAOYSA-N
XLogP0.91
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 154848750) is 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cn1cc(CC(=O)N2CC3CC3(C(=O)O)C2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is VVHHMLMEMNOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-18-4-7(10(17-18)13(14,15)16)2-9(20)19-5-8-3-12(8,6-19)11(21)22/h4,8H,2-3,5-6H2,1H3,(H,21,22).
What are the key properties of 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 154848750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).