2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C12H9ClF3N3 — CID 177051296

IUPAC2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)(F)c1cc(-c2cc3n(n2)CCC3)c(Cl)cn1
InChIInChI=1S/C12H9ClF3N3/c13-9-6-17-11(12(14,15)16)5-8(9)10-4-7-2-1-3-19(7)18-10/h4-6H,1-3H2
InChIKeyQAEZGIDBRKVXGN-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.56
Rot. Bonds1

About 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 177051296) has the molecular formula C12H9ClF3N3 and a molecular weight of 287.67 g/mol. Its IUPAC name is 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID177051296
Molecular FormulaC12H9ClF3N3
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)(F)c1cc(-c2cc3n(n2)CCC3)c(Cl)cn1
InChIInChI=1S/C12H9ClF3N3/c13-9-6-17-11(12(14,15)16)5-8(9)10-4-7-2-1-3-19(7)18-10/h4-6H,1-3H2
InChIKeyQAEZGIDBRKVXGN-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 177051296) is 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is FC(F)(F)c1cc(-c2cc3n(n2)CCC3)c(Cl)cn1.
What is the InChIKey of 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is QAEZGIDBRKVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3/c13-9-6-17-11(12(14,15)16)5-8(9)10-4-7-2-1-3-19(7)18-10/h4-6H,1-3H2.
What are the key properties of 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 287.67 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 177051296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).