3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C17H13F3N4 — CID 3358435

IUPAC3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccncc2)c2c1NCC2
InChIInChI=1S/C17H13F3N4/c18-17(19,20)13-3-1-2-4-14(13)24-16-12(7-10-22-16)15(23-24)11-5-8-21-9-6-11/h1-6,8-9,22H,7,10H2
InChIKeyKHEHWHVCAPUDEV-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.92
Rot. Bonds2

About 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3358435) has the molecular formula C17H13F3N4 and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3358435
Molecular FormulaC17H13F3N4
Molecular Weight330.31 g/mol
Exact Mass330.11
IUPAC Name3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccncc2)c2c1NCC2
InChIInChI=1S/C17H13F3N4/c18-17(19,20)13-3-1-2-4-14(13)24-16-12(7-10-22-16)15(23-24)11-5-8-21-9-6-11/h1-6,8-9,22H,7,10H2
InChIKeyKHEHWHVCAPUDEV-UHFFFAOYSA-N
XLogP3.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3358435) is 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1ccccc1-n1nc(-c2ccncc2)c2c1NCC2.
What is the InChIKey of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is KHEHWHVCAPUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4/c18-17(19,20)13-3-1-2-4-14(13)24-16-12(7-10-22-16)15(23-24)11-5-8-21-9-6-11/h1-6,8-9,22H,7,10H2.
What are the key properties of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 330.31 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3358435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).