3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

C10H12F3N3OS — CID 134224717

IUPAC3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCSc1n[nH]c2c1CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C10H12F3N3OS/c1-18-9-6-5-16(3-2-7(6)14-15-9)8(17)4-10(11,12)13/h2-5H2,1H3,(H,14,15)
InChIKeyBQPIZQRORNBNGI-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.97
Rot. Bonds2

About 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (PubChem CID 134224717) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
PubChem CID134224717
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCSc1n[nH]c2c1CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C10H12F3N3OS/c1-18-9-6-5-16(3-2-7(6)14-15-9)8(17)4-10(11,12)13/h2-5H2,1H3,(H,14,15)
InChIKeyBQPIZQRORNBNGI-UHFFFAOYSA-N
XLogP1.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Acetyl-4,5,6,7-tetrahydro-3-(trifluoromethyl)pyrazolo-[4,3-C]-pyridine
CID 57373291
2-Methyl-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 117684397
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118489259
3,3,3-Trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118491656
1-(3-Ethyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)-3,3,3-trifluoropropan-1-one
CID 118493336
1-(3-Ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3,3,3-trifluoropropan-1-one
CID 123528245
3-Methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 130378115
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 131966425
5-Methyl-3-(trifluoromethylsulfonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 132002511
3,3,3-Trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 134224718
Ethane;3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 144954934
3-Ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 170244404

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (CID 134224717) is 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is CSc1n[nH]c2c1CN(C(=O)CC(F)(F)F)CC2.
What is the InChIKey of 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The InChIKey is BQPIZQRORNBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-18-9-6-5-16(3-2-7(6)14-15-9)8(17)4-10(11,12)13/h2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one has a molecular weight of 279.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 134224717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).