tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate

C20H24N4O5S — CID 156683167

IUPACtert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-16(13-25)10-15-9-14-11-22-24(18(14)12-21-15)30(27,28)17-7-5-4-6-8-17/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,23,26)
InChIKeyAJBLFWBUXKDRLW-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 156683167) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID156683167
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Nametert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-16(13-25)10-15-9-14-11-22-24(18(14)12-21-15)30(27,28)17-7-5-4-6-8-17/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,23,26)
InChIKeyAJBLFWBUXKDRLW-UHFFFAOYSA-N
XLogP2.10
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

T-Butyl {2-{1-[(2,4-difluoro-phenyl)sulfonyl]-1H-pyrrolo[3,2-B]pyridin-3-YL}ethyl}-carbamate
CID 12146855
(1S)-2,2-dimethyl-1-({3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}methyl)propyl (1S)-1-{(1S)-1-hydroxy-2-[(2-pyridinylsulfonyl)amino]ethyl}pentylcarbamate
CID 71164616
(1S)-2,2-dimethyl-1-({3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}methyl)propyl (1S)-1-{(1R)-1-hydroxy-2-[(2-pyridinylsulfonyl)amino]ethyl}pentylcarbamate
CID 71164617
tert-butyl 2-(4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)ethylcarbamate
CID 118060702
(3R)-3-[4-amino-3-[4-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 118385875
(3R)-3-[4-amino-3-[4-[[(2-fluoro-4-methylphenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 118385957
tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130335995
tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130336126
[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 138558919
[4-[3-[[4-(Dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 138558922
tert-butyl 5-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 172216147
[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
CID 58981691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate (CID 156683167) is tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1.
What is the InChIKey of tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is AJBLFWBUXKDRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-16(13-25)10-15-9-14-11-22-24(18(14)12-21-15)30(27,28)17-7-5-4-6-8-17/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 432.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 156683167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).