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

C19H23F2N3O4 — CID 155341548

IUPACbenzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]nc(C(F)(F)CC(O)CCO)c2C1
InChIInChI=1S/C19H23F2N3O4/c20-19(21,10-14(26)7-9-25)17-15-11-24(8-6-16(15)22-23-17)18(27)28-12-13-4-2-1-3-5-13/h1-5,14,25-26H,6-12H2,(H,22,23)
InChIKeyCMDJTDINWARERE-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.33
Rot. Bonds7

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

benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155341548) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155341548
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Namebenzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]nc(C(F)(F)CC(O)CCO)c2C1
InChIInChI=1S/C19H23F2N3O4/c20-19(21,10-14(26)7-9-25)17-15-11-24(8-6-16(15)22-23-17)18(27)28-12-13-4-2-1-3-5-13/h1-5,14,25-26H,6-12H2,(H,22,23)
InChIKeyCMDJTDINWARERE-UHFFFAOYSA-N
XLogP2.33
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 134224573
3-{(Tert-butoxycarbonyl)(tetrahydro-2H-pyran-4-yl)amino}methyl-5-(3,5-difluorophenyl)-4-methoxymethyl-1H-pyrazole
CID 68684475
Methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 139468248
Benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 141050549
tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
CID 141260778
(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
(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
Benzyl 3-(1,1-difluoro-3-hydroxy-5-methylsulfonyloxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727995
Benzyl 14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155728012
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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155341548) is benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CCc2[nH]nc(C(F)(F)CC(O)CCO)c2C1.
What is the InChIKey of benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is CMDJTDINWARERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c20-19(21,10-14(26)7-9-25)17-15-11-24(8-6-16(15)22-23-17)18(27)28-12-13-4-2-1-3-5-13/h1-5,14,25-26H,6-12H2,(H,22,23).
What are the key properties of benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155341548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).