4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C26H24N6O2 — CID 126743735

IUPAC4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCN(CC#N)CC4)cc3)c12
InChIInChI=1S/C26H24N6O2/c1-18-24-22(19-7-9-20(10-8-19)31-15-13-30(12-11-27)14-16-31)17-23(26(33)34)28-25(24)32(29-18)21-5-3-2-4-6-21/h2-10,17H,12-16H2,1H3,(H,33,34)
InChIKeyGIVQKAKMVOESSC-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.74
Rot. Bonds5

About 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743735) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743735
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCN(CC#N)CC4)cc3)c12
InChIInChI=1S/C26H24N6O2/c1-18-24-22(19-7-9-20(10-8-19)31-15-13-30(12-11-27)14-16-31)17-23(26(33)34)28-25(24)32(29-18)21-5-3-2-4-6-21/h2-10,17H,12-16H2,1H3,(H,33,34)
InChIKeyGIVQKAKMVOESSC-UHFFFAOYSA-N
XLogP3.74
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 158640850
4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743323
3-[1-(cyanomethyl)azetidin-3-yl]-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743405
ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743666
3-methyl-4-[4-(oxan-4-ylamino)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743471
ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742813
ethyl 3-methyl-4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742942
3-(1-methylcyclobutyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741913
4-(4,5-dimethylfuran-2-yl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 134085809
1-(3-cyanophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743328
4-(4-morpholin-4-ylphenyl)-3-(oxolan-2-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743537
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743735) is 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCN(CC#N)CC4)cc3)c12.
What is the InChIKey of 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is GIVQKAKMVOESSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-18-24-22(19-7-9-20(10-8-19)31-15-13-30(12-11-27)14-16-31)17-23(26(33)34)28-25(24)32(29-18)21-5-3-2-4-6-21/h2-10,17H,12-16H2,1H3,(H,33,34).
What are the key properties of 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 452.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).