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N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C24H30N6O2 — CID 90978810

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NCc3ccc(C)c(C)c3)cnc21
InChIInChI=1S/C24H30N6O2/c1-4-30-23-20(14-27-30)22(28-18-7-9-19(29-32)10-8-18)21(13-25-23)24(31)26-12-17-6-5-15(2)16(3)11-17/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyPZSNPCPKRBDGBH-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.49
Rot. Bonds7

About N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 90978810) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID90978810
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NCc3ccc(C)c(C)c3)cnc21
InChIInChI=1S/C24H30N6O2/c1-4-30-23-20(14-27-30)22(28-18-7-9-19(29-32)10-8-18)21(13-25-23)24(31)26-12-17-6-5-15(2)16(3)11-17/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyPZSNPCPKRBDGBH-UHFFFAOYSA-N
XLogP4.49
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 90978810) is N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(N=O)CC3)c(C(=O)NCc3ccc(C)c(C)c3)cnc21.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is PZSNPCPKRBDGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-4-30-23-20(14-27-30)22(28-18-7-9-19(29-32)10-8-18)21(13-25-23)24(31)26-12-17-6-5-15(2)16(3)11-17/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3,(H,25,28)(H,26,31).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 90978810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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