1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone

C14H12F3N3OS — CID 86859783

IUPAC1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H12F3N3OS/c15-14(16,17)22-11-3-1-9(2-4-11)13(21)20-6-5-12-10(8-20)7-18-19-12/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyIVOBKQCKKYFSBV-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.22
Rot. Bonds2

About 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone

1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 86859783) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID86859783
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H12F3N3OS/c15-14(16,17)22-11-3-1-9(2-4-11)13(21)20-6-5-12-10(8-20)7-18-19-12/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyIVOBKQCKKYFSBV-UHFFFAOYSA-N
XLogP3.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone (CID 86859783) is 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone is O=C(c1ccc(SC(F)(F)F)cc1)N1CCc2[nH]ncc2C1.
What is the InChIKey of 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is IVOBKQCKKYFSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c15-14(16,17)22-11-3-1-9(2-4-11)13(21)20-6-5-12-10(8-20)7-18-19-12/h1-4,7H,5-6,8H2,(H,18,19).
What are the key properties of 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone?
1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 327.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 86859783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).