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

C17H14F3N3S — CID 3945886

IUPAC3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1csc(-c2nn(-c3ccc(C(F)(F)F)cc3)c3c2CCN3)c1
InChIInChI=1S/C17H14F3N3S/c1-10-8-14(24-9-10)15-13-6-7-21-16(13)23(22-15)12-4-2-11(3-5-12)17(18,19)20/h2-5,8-9,21H,6-7H2,1H3
InChIKeyVUPRZLYEIDHBFZ-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.90
Rot. Bonds2

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

3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3945886) has the molecular formula C17H14F3N3S and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3945886
Molecular FormulaC17H14F3N3S
Molecular Weight349.38 g/mol
Exact Mass349.09
IUPAC Name3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1csc(-c2nn(-c3ccc(C(F)(F)F)cc3)c3c2CCN3)c1
InChIInChI=1S/C17H14F3N3S/c1-10-8-14(24-9-10)15-13-6-7-21-16(13)23(22-15)12-4-2-11(3-5-12)17(18,19)20/h2-5,8-9,21H,6-7H2,1H3
InChIKeyVUPRZLYEIDHBFZ-UHFFFAOYSA-N
XLogP4.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3945886) is 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1csc(-c2nn(-c3ccc(C(F)(F)F)cc3)c3c2CCN3)c1.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is VUPRZLYEIDHBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3S/c1-10-8-14(24-9-10)15-13-6-7-21-16(13)23(22-15)12-4-2-11(3-5-12)17(18,19)20/h2-5,8-9,21H,6-7H2,1H3.
What are the key properties of 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 349.38 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3945886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).