1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9F3N4O2 — CID 80508515

IUPAC1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccnnc1N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(9(19)20)2-4-18(6-10)8-7(5-15)1-3-16-17-8/h1,3H,2,4,6H2,(H,19,20)
InChIKeyGXEYSPXZECLKTO-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.19
Rot. Bonds2

About 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 80508515) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID80508515
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccnnc1N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(9(19)20)2-4-18(6-10)8-7(5-15)1-3-16-17-8/h1,3H,2,4,6H2,(H,19,20)
InChIKeyGXEYSPXZECLKTO-UHFFFAOYSA-N
XLogP1.19
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 80508515) is 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#Cc1ccnnc1N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GXEYSPXZECLKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)10(9(19)20)2-4-18(6-10)8-7(5-15)1-3-16-17-8/h1,3H,2,4,6H2,(H,19,20).
What are the key properties of 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80508515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).