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

C16H12F3N3S — CID 3939629

IUPAC3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1cccc(-n2nc(-c3cccs3)c3c2NCC3)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)10-3-1-4-11(9-10)22-15-12(6-7-20-15)14(21-22)13-5-2-8-23-13/h1-5,8-9,20H,6-7H2
InChIKeyWKJFBBRYPVLFAU-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.59
Rot. Bonds2

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

3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3939629) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3939629
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1cccc(-n2nc(-c3cccs3)c3c2NCC3)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)10-3-1-4-11(9-10)22-15-12(6-7-20-15)14(21-22)13-5-2-8-23-13/h1-5,8-9,20H,6-7H2
InChIKeyWKJFBBRYPVLFAU-UHFFFAOYSA-N
XLogP4.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3939629) is 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1cccc(-n2nc(-c3cccs3)c3c2NCC3)c1.
What is the InChIKey of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is WKJFBBRYPVLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)10-3-1-4-11(9-10)22-15-12(6-7-20-15)14(21-22)13-5-2-8-23-13/h1-5,8-9,20H,6-7H2.
What are the key properties of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 335.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3939629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).