1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine

C16H18F3N3O2S — CID 138471760

IUPAC1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)c1nn(Cc2ccc(F)cc2C(F)F)c2c1CNCC2
InChIInChI=1S/C16H18F3N3O2S/c1-2-25(23,24)16-13-8-20-6-5-14(13)22(21-16)9-10-3-4-11(17)7-12(10)15(18)19/h3-4,7,15,20H,2,5-6,8-9H2,1H3
InChIKeyLPTOCVMMFCIQIE-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.45
Rot. Bonds5

About 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine

1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 138471760) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID138471760
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)c1nn(Cc2ccc(F)cc2C(F)F)c2c1CNCC2
InChIInChI=1S/C16H18F3N3O2S/c1-2-25(23,24)16-13-8-20-6-5-14(13)22(21-16)9-10-3-4-11(17)7-12(10)15(18)19/h3-4,7,15,20H,2,5-6,8-9H2,1H3
InChIKeyLPTOCVMMFCIQIE-UHFFFAOYSA-N
XLogP2.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 138471760) is 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine is CCS(=O)(=O)c1nn(Cc2ccc(F)cc2C(F)F)c2c1CNCC2.
What is the InChIKey of 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is LPTOCVMMFCIQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-2-25(23,24)16-13-8-20-6-5-14(13)22(21-16)9-10-3-4-11(17)7-12(10)15(18)19/h3-4,7,15,20H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 373.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 138471760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).