3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C17H14F3N3OS — CID 5127285

IUPAC3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESFC(F)(F)Oc1ccc(-n2nc(Cc3cccs3)c3c2NCC3)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)24-12-5-3-11(4-6-12)23-16-14(7-8-21-16)15(22-23)10-13-2-1-9-25-13/h1-6,9,21H,7-8,10H2
InChIKeyKOASCENXXBJOHQ-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.39
Rot. Bonds4

About 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 5127285) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID5127285
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESFC(F)(F)Oc1ccc(-n2nc(Cc3cccs3)c3c2NCC3)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)24-12-5-3-11(4-6-12)23-16-14(7-8-21-16)15(22-23)10-13-2-1-9-25-13/h1-6,9,21H,7-8,10H2
InChIKeyKOASCENXXBJOHQ-UHFFFAOYSA-N
XLogP4.39
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3531028
1-(4-chlorophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3998060
1-(4-nitrophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4275186
1-(2-ethoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039890
3-benzyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3539356
3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4024510
3-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5027690
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
3-(4-iodophenyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4563012
3-ethyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268812
3-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5095794
3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045258

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 5127285) is 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is FC(F)(F)Oc1ccc(-n2nc(Cc3cccs3)c3c2NCC3)cc1.
What is the InChIKey of 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is KOASCENXXBJOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-17(19,20)24-12-5-3-11(4-6-12)23-16-14(7-8-21-16)15(22-23)10-13-2-1-9-25-13/h1-6,9,21H,7-8,10H2.
What are the key properties of 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 365.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 5127285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).