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

C16H12F3N3S — CID 3282737

IUPAC3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(-n2nc(-c3cccs3)c3c2NCC3)cc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)10-3-5-11(6-4-10)22-15-12(7-8-20-15)14(21-22)13-2-1-9-23-13/h1-6,9,20H,7-8H2
InChIKeyMDNSJSLFOVYZSS-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.59
Rot. Bonds2

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

3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3282737) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3282737
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFC(F)(F)c1ccc(-n2nc(-c3cccs3)c3c2NCC3)cc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)10-3-5-11(6-4-10)22-15-12(7-8-20-15)14(21-22)13-2-1-9-23-13/h1-6,9,20H,7-8H2
InChIKeyMDNSJSLFOVYZSS-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-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3282737) is 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is FC(F)(F)c1ccc(-n2nc(-c3cccs3)c3c2NCC3)cc1.
What is the InChIKey of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is MDNSJSLFOVYZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)10-3-5-11(6-4-10)22-15-12(7-8-20-15)14(21-22)13-2-1-9-23-13/h1-6,9,20H,7-8H2.
What are the key properties of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-thiophen-2-yl-1-[4-(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-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3282737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).