7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole

C17H16F3N5S — CID 73332593

IUPAC7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole
SMILESCC(SCC(F)(F)F)c1[nH]nc2c1CCc1nn(-c3cccnc3)cc1-2
InChIInChI=1S/C17H16F3N5S/c1-10(26-9-17(18,19)20)15-12-4-5-14-13(16(12)23-22-15)8-25(24-14)11-3-2-6-21-7-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)
InChIKeyKVLUEOXSLARTJS-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.11
Rot. Bonds4

About 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole

7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole (PubChem CID 73332593) has the molecular formula C17H16F3N5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole.

Molecular Properties

Compound Name7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole
PubChem CID73332593
Molecular FormulaC17H16F3N5S
Molecular Weight379.41 g/mol
Exact Mass379.11
IUPAC Name7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole
SMILESCC(SCC(F)(F)F)c1[nH]nc2c1CCc1nn(-c3cccnc3)cc1-2
InChIInChI=1S/C17H16F3N5S/c1-10(26-9-17(18,19)20)15-12-4-5-14-13(16(12)23-22-15)8-25(24-14)11-3-2-6-21-7-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)
InChIKeyKVLUEOXSLARTJS-UHFFFAOYSA-N
XLogP4.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole?
The IUPAC name of 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole (CID 73332593) is 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole.
What is the SMILES notation for 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole?
The canonical SMILES for 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole is CC(SCC(F)(F)F)c1[nH]nc2c1CCc1nn(-c3cccnc3)cc1-2.
What is the InChIKey of 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole?
The InChIKey is KVLUEOXSLARTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5S/c1-10(26-9-17(18,19)20)15-12-4-5-14-13(16(12)23-22-15)8-25(24-14)11-3-2-6-21-7-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23).
What are the key properties of 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole?
7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole has a molecular weight of 379.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-yl-3-[1-(2,2,2-trifluoroethylsulfanyl)ethyl]-4,5-dihydro-2H-pyrazolo[3,4-e]indazole is sourced from PubChem (CID 73332593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).