5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C12H16F3N3O3S — CID 95347931

IUPAC5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESO=S(=O)(C[C@H]1CCOC1)N1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C12H16F3N3O3S/c13-12(14,15)11-9-5-18(3-1-10(9)16-17-11)22(19,20)7-8-2-4-21-6-8/h8H,1-7H2,(H,16,17)/t8-/m0/s1
InChIKeyAELRVQJADQLJAP-QMMMGPOBSA-N
MW339.34 g/mol
LogP1.15
Rot. Bonds3

About 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 95347931) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID95347931
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESO=S(=O)(C[C@H]1CCOC1)N1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C12H16F3N3O3S/c13-12(14,15)11-9-5-18(3-1-10(9)16-17-11)22(19,20)7-8-2-4-21-6-8/h8H,1-7H2,(H,16,17)/t8-/m0/s1
InChIKeyAELRVQJADQLJAP-QMMMGPOBSA-N
XLogP1.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol
CID 97321855
5-methyl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 91926999
2-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazin-1-yl]ethanol
CID 97217854
1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
CID 119963176
3-methyl-1-(oxolan-3-ylmethylsulfonyl)piperazine
CID 119981822
1-oxo-4-(trifluoromethyl)-2,5,7,8-tetrahydropyrido[3,4-d]pyridazine-6-sulfonyl fluoride
CID 154880730
2-methyl-4-[[4-[[(3S)-oxolan-3-yl]methylsulfonyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 95317374
1-(oxolan-3-ylmethylsulfonyl)-4-(2-pyridin-4-ylethyl)piperazine
CID 154771454
1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine
CID 95322985
1-(oxolan-3-ylmethylsulfonyl)piperidin-3-amine;hydrochloride
CID 119959448
3,3-dimethyl-1-(oxolan-3-ylmethylsulfonyl)piperidin-4-amine
CID 120779200
3-(4-tert-butylphenyl)-5-(oxolan-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 45241472

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 95347931) is 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is O=S(=O)(C[C@H]1CCOC1)N1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is AELRVQJADQLJAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c13-12(14,15)11-9-5-18(3-1-10(9)16-17-11)22(19,20)7-8-2-4-21-6-8/h8H,1-7H2,(H,16,17)/t8-/m0/s1.
What are the key properties of 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 339.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 95347931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).