3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C11H16F3N3S — CID 170244404

IUPAC3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCSc1n[nH]c2c1CN(CCC(F)(F)F)CC2
InChIInChI=1S/C11H16F3N3S/c1-2-18-10-8-7-17(6-4-11(12,13)14)5-3-9(8)15-16-10/h2-7H2,1H3,(H,15,16)
InChIKeyJMAGGOWVTTVURU-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.83
Rot. Bonds4

About 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 170244404) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID170244404
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Name3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCSc1n[nH]c2c1CN(CCC(F)(F)F)CC2
InChIInChI=1S/C11H16F3N3S/c1-2-18-10-8-7-17(6-4-11(12,13)14)5-3-9(8)15-16-10/h2-7H2,1H3,(H,15,16)
InChIKeyJMAGGOWVTTVURU-UHFFFAOYSA-N
XLogP2.83
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 170244404) is 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CCSc1n[nH]c2c1CN(CCC(F)(F)F)CC2.
What is the InChIKey of 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is JMAGGOWVTTVURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-2-18-10-8-7-17(6-4-11(12,13)14)5-3-9(8)15-16-10/h2-7H2,1H3,(H,15,16).
What are the key properties of 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 279.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 170244404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).