4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C50H44ClN13O4 — CID 158033370

IUPAC4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C#N)cc(Cl)c12.Cc1nn(-c2ccccc2)c2nc(C#N)cc(N3CCOCC3)c12.Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(N3CCOCC3)c12
InChIInChI=1S/C18H17N5O.C18H18N4O3.C14H9ClN4/c1-13-17-16(22-7-9-24-10-8-22)11-14(12-19)20-18(17)23(21-13)15-5-3-2-4-6-15;1-12-16-15(21-7-9-25-10-8-21)11-14(18(23)24)19-17(16)22(20-12)13-5-3-2-4-6-13;1-9-13-12(15)7-10(8-16)17-14(13)19(18-9)11-5-3-2-4-6-11/h2-6,11H,7-10H2,1H3;2-6,11H,7-10H2,1H3,(H,23,24);2-7H,1H3
InChIKeyFHLJNHYKIYKYMW-UHFFFAOYSA-N
MW926.44 g/mol
LogP7.95
Rot. Bonds6

About 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 158033370) has the molecular formula C50H44ClN13O4 and a molecular weight of 926.44 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID158033370
Molecular FormulaC50H44ClN13O4
Molecular Weight926.44 g/mol
Exact Mass925.33
IUPAC Name4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C#N)cc(Cl)c12.Cc1nn(-c2ccccc2)c2nc(C#N)cc(N3CCOCC3)c12.Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(N3CCOCC3)c12
InChIInChI=1S/C18H17N5O.C18H18N4O3.C14H9ClN4/c1-13-17-16(22-7-9-24-10-8-22)11-14(12-19)20-18(17)23(21-13)15-5-3-2-4-6-15;1-12-16-15(21-7-9-25-10-8-21)11-14(18(23)24)19-17(16)22(20-12)13-5-3-2-4-6-13;1-9-13-12(15)7-10(8-16)17-14(13)19(18-9)11-5-3-2-4-6-11/h2-6,11H,7-10H2,1H3;2-6,11H,7-10H2,1H3,(H,23,24);2-7H,1H3
InChIKeyFHLJNHYKIYKYMW-UHFFFAOYSA-N
XLogP7.95
TPSA201.95 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.44
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 158033370) is 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(C#N)cc(Cl)c12.Cc1nn(-c2ccccc2)c2nc(C#N)cc(N3CCOCC3)c12.Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(N3CCOCC3)c12.
What is the InChIKey of 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is FHLJNHYKIYKYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C18H18N4O3.C14H9ClN4/c1-13-17-16(22-7-9-24-10-8-22)11-14(12-19)20-18(17)23(21-13)15-5-3-2-4-6-15;1-12-16-15(21-7-9-25-10-8-21)11-14(18(23)24)19-17(16)22(20-12)13-5-3-2-4-6-13;1-9-13-12(15)7-10(8-16)17-14(13)19(18-9)11-5-3-2-4-6-11/h2-6,11H,7-10H2,1H3;2-6,11H,7-10H2,1H3,(H,23,24);2-7H,1H3.
What are the key properties of 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 926.44 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile;3-methyl-4-morpholin-4-yl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 158033370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).