2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid

C16H22N6O4S — CID 70343703

IUPAC2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid
SMILESCCn1ncc2c(NC3CCCC3)c(C(=O)NNC(=O)CS(=O)O)cnc21
InChIInChI=1S/C16H22N6O4S/c1-2-22-15-11(8-18-22)14(19-10-5-3-4-6-10)12(7-17-15)16(24)21-20-13(23)9-27(25)26/h7-8,10H,2-6,9H2,1H3,(H,17,19)(H,20,23)(H,21,24)(H,25,26)
InChIKeyCISBNOFZPVEOHZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP0.79
Rot. Bonds6

About 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid

2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid (PubChem CID 70343703) has the molecular formula C16H22N6O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid
PubChem CID70343703
Molecular FormulaC16H22N6O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Name2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid
SMILESCCn1ncc2c(NC3CCCC3)c(C(=O)NNC(=O)CS(=O)O)cnc21
InChIInChI=1S/C16H22N6O4S/c1-2-22-15-11(8-18-22)14(19-10-5-3-4-6-10)12(7-17-15)16(24)21-20-13(23)9-27(25)26/h7-8,10H,2-6,9H2,1H3,(H,17,19)(H,20,23)(H,21,24)(H,25,26)
InChIKeyCISBNOFZPVEOHZ-UHFFFAOYSA-N
XLogP0.79
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylacetamide
CID 67528738
4-(cyclohexylamino)-1-ethyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247480
4-(cyclohexylamino)-1-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247536
N-(2-amino-2-oxoethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007590
1-[4-[(1-acetylpiperidin-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629430
N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247510
4-(cyclohexylamino)-N-[1-(4-ethoxyphenyl)ethyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247796
4-(cyclohexylamino)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011671
4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbaldehyde
CID 25105785
1-[1-ethyl-4-(oxan-3-ylamino)pyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629470
4-(cyclobutylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbaldehyde
CID 123229552
4-(cyclohexylamino)-1-ethyl-N-[1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69245695

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid?
The IUPAC name of 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid (CID 70343703) is 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid?
The canonical SMILES for 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid is CCn1ncc2c(NC3CCCC3)c(C(=O)NNC(=O)CS(=O)O)cnc21.
What is the InChIKey of 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid?
The InChIKey is CISBNOFZPVEOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S/c1-2-22-15-11(8-18-22)14(19-10-5-3-4-6-10)12(7-17-15)16(24)21-20-13(23)9-27(25)26/h7-8,10H,2-6,9H2,1H3,(H,17,19)(H,20,23)(H,21,24)(H,25,26).
What are the key properties of 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid?
2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid has a molecular weight of 394.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethanesulfinic acid is sourced from PubChem (CID 70343703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).