ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C22H24N6O2 — CID 126743666

IUPACethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(CC#N)CC2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C22H24N6O2/c1-3-30-22(29)18-15-19(27-13-11-26(10-9-23)12-14-27)20-16(2)25-28(21(20)24-18)17-7-5-4-6-8-17/h4-8,15H,3,10-14H2,1-2H3
InChIKeyOSBHCTPOKLRYDO-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.55
Rot. Bonds5

About ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743666) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126743666
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Nameethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(CC#N)CC2)c2c(C)nn(-c3ccccc3)c2n1
InChIInChI=1S/C22H24N6O2/c1-3-30-22(29)18-15-19(27-13-11-26(10-9-23)12-14-27)20-16(2)25-28(21(20)24-18)17-7-5-4-6-8-17/h4-8,15H,3,10-14H2,1-2H3
InChIKeyOSBHCTPOKLRYDO-UHFFFAOYSA-N
XLogP2.55
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-hydroxypiperidin-1-yl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743223
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-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743735
ethyl 4-(hydroxymethyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743036
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
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
methyl 4-chloro-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743206
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-methoxy-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 129013282
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
3-methyl-4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743666) is ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCN(CC#N)CC2)c2c(C)nn(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is OSBHCTPOKLRYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-30-22(29)18-15-19(27-13-11-26(10-9-23)12-14-27)20-16(2)25-28(21(20)24-18)17-7-5-4-6-8-17/h4-8,15H,3,10-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).