tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate

C21H21BrN6O2 — CID 135584108

IUPACtert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate
SMILESCN(CC1=C(C#N)C(c2cccc(C#N)c2Br)c2cn[nH]c2N1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H21BrN6O2/c1-21(2,3)30-20(29)28(4)11-16-14(9-24)17(15-10-25-27-19(15)26-16)13-7-5-6-12(8-23)18(13)22/h5-7,10,17H,11H2,1-4H3,(H2,25,26,27)
InChIKeySRLXOMBJNAEGJP-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate (PubChem CID 135584108) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate
PubChem CID135584108
Molecular FormulaC21H21BrN6O2
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC Nametert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate
SMILESCN(CC1=C(C#N)C(c2cccc(C#N)c2Br)c2cn[nH]c2N1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H21BrN6O2/c1-21(2,3)30-20(29)28(4)11-16-14(9-24)17(15-10-25-27-19(15)26-16)13-7-5-6-12(8-23)18(13)22/h5-7,10,17H,11H2,1-4H3,(H2,25,26,27)
InChIKeySRLXOMBJNAEGJP-UHFFFAOYSA-N
XLogP4.25
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

4-(2-bromo-3-cyanophenyl)-6-cyclobutyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584034
4-(2-bromophenyl)-6-ethyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583990
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135970893
tert-butyl N-[2-[(6-cyano-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 86814417
tert-butyl N-[(8-cyano-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134215159
2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 159892706
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
CID 123235376
4-(3-methyl-2-nitrophenyl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584171
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
CID 67667245
tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate
CID 167299091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate (CID 135584108) is tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate is CN(CC1=C(C#N)C(c2cccc(C#N)c2Br)c2cn[nH]c2N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate?
The InChIKey is SRLXOMBJNAEGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-21(2,3)30-20(29)28(4)11-16-14(9-24)17(15-10-25-27-19(15)26-16)13-7-5-6-12(8-23)18(13)22/h5-7,10,17H,11H2,1-4H3,(H2,25,26,27).
What are the key properties of tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate has a molecular weight of 469.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 135584108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).