(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C21H22N4O3 — CID 30441694

IUPAC(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C
InChIInChI=1S/C21H22N4O3/c1-12(2)17-9-15(16-11-23-25(13(3)4)20(16)24-17)21(26)28-18-7-6-14(10-22)8-19(18)27-5/h6-9,11-13H,1-5H3
InChIKeyHYIWFRRSNDTVIN-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.24
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 30441694) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID30441694
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C
InChIInChI=1S/C21H22N4O3/c1-12(2)17-9-15(16-11-23-25(13(3)4)20(16)24-17)21(26)28-18-7-6-14(10-22)8-19(18)27-5/h6-9,11-13H,1-5H3
InChIKeyHYIWFRRSNDTVIN-UHFFFAOYSA-N
XLogP4.24
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

(4-cyano-2-methoxyphenyl) 6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 18269151
[2-(4-cyanoanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907935
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541
N,1,6-tri(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27648180
(4-cyanophenyl) 6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 16590545
(2-methoxy-4-methoxycarbonylphenyl) 6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 18131246
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8571267
(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18132685
N-(4-chloro-2-methoxy-5-methylphenyl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46636123
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179674
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55639554
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31595087

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 30441694) is (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is COc1cc(C#N)ccc1OC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is HYIWFRRSNDTVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)17-9-15(16-11-23-25(13(3)4)20(16)24-17)21(26)28-18-7-6-14(10-22)8-19(18)27-5/h6-9,11-13H,1-5H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 30441694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).