tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

C36H45Cl2N7O4 — CID 161255935

IUPACtert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(N2CCCc3c2nn(C)c3C(=O)O)c(Cl)c1.Cc1cc(C)c(N2CCCc3c2nn(C)c3NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C20H27ClN4O2.C16H18ClN3O2/c1-12-10-13(2)16(15(21)11-12)25-9-7-8-14-17(24(6)23-18(14)25)22-19(26)27-20(3,4)5;1-9-7-10(2)13(12(17)8-9)20-6-4-5-11-14(16(21)22)19(3)18-15(11)20/h10-11H,7-9H2,1-6H3,(H,22,26);7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyVBXLPKRLRKCZBM-UHFFFAOYSA-N
MW710.71 g/mol
LogP8.59
Rot. Bonds4

About tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 161255935) has the molecular formula C36H45Cl2N7O4 and a molecular weight of 710.71 g/mol. Its IUPAC name is tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID161255935
Molecular FormulaC36H45Cl2N7O4
Molecular Weight710.71 g/mol
Exact Mass709.29
IUPAC Nametert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(N2CCCc3c2nn(C)c3C(=O)O)c(Cl)c1.Cc1cc(C)c(N2CCCc3c2nn(C)c3NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C20H27ClN4O2.C16H18ClN3O2/c1-12-10-13(2)16(15(21)11-12)25-9-7-8-14-17(24(6)23-18(14)25)22-19(26)27-20(3,4)5;1-9-7-10(2)13(12(17)8-9)20-6-4-5-11-14(16(21)22)19(3)18-15(11)20/h10-11H,7-9H2,1-6H3,(H,22,26);7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyVBXLPKRLRKCZBM-UHFFFAOYSA-N
XLogP8.59
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.71
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid (CID 161255935) is tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid is Cc1cc(C)c(N2CCCc3c2nn(C)c3C(=O)O)c(Cl)c1.Cc1cc(C)c(N2CCCc3c2nn(C)c3NC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is VBXLPKRLRKCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2.C16H18ClN3O2/c1-12-10-13(2)16(15(21)11-12)25-9-7-8-14-17(24(6)23-18(14)25)22-19(26)27-20(3,4)5;1-9-7-10(2)13(12(17)8-9)20-6-4-5-11-14(16(21)22)19(3)18-15(11)20/h10-11H,7-9H2,1-6H3,(H,22,26);7-8H,4-6H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid?
tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 710.71 g/mol, XLogP of 8.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;7-(2-chloro-4,6-dimethylphenyl)-2-methyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 161255935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).