benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C20H25F2N3O6S — CID 155727995

IUPACbenzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCS(=O)(=O)OCCC(O)CC(F)(F)c1n[nH]c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C20H25F2N3O6S/c1-32(28,29)31-10-8-15(26)11-20(21,22)18-16-12-25(9-7-17(16)23-24-18)19(27)30-13-14-5-3-2-4-6-14/h2-6,15,26H,7-13H2,1H3,(H,23,24)
InChIKeyFTXRYHIBRMKPRX-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.31
Rot. Bonds9

About benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155727995) has the molecular formula C20H25F2N3O6S and a molecular weight of 473.50 g/mol. Its IUPAC name is benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155727995
Molecular FormulaC20H25F2N3O6S
Molecular Weight473.50 g/mol
Exact Mass473.14
IUPAC Namebenzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCS(=O)(=O)OCCC(O)CC(F)(F)c1n[nH]c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C20H25F2N3O6S/c1-32(28,29)31-10-8-15(26)11-20(21,22)18-16-12-25(9-7-17(16)23-24-18)19(27)30-13-14-5-3-2-4-6-14/h2-6,15,26H,7-13H2,1H3,(H,23,24)
InChIKeyFTXRYHIBRMKPRX-UHFFFAOYSA-N
XLogP2.31
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 141050549
(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341519
Benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341548
(6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343799
Benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727964
tert-butyl (6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727993
tert-butyl (6R)-3-(1,1-difluoro-2-hydroxy-5-phenylmethoxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155731870
Tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 163508481
Benzyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435055
1-Phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435099
Benzyl 3-cyclobutyl-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435510
benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171506452

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155727995) is benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CS(=O)(=O)OCCC(O)CC(F)(F)c1n[nH]c2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is FTXRYHIBRMKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O6S/c1-32(28,29)31-10-8-15(26)11-20(21,22)18-16-12-25(9-7-17(16)23-24-18)19(27)30-13-14-5-3-2-4-6-14/h2-6,15,26H,7-13H2,1H3,(H,23,24).
What are the key properties of benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).