ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C20H22N4O3S — CID 3593490

IUPACethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC(N)=S
InChIInChI=1S/C20H22N4O3S/c1-4-27-20(25)15-11-16(13-5-7-14(26-3)8-6-13)22-19-18(15)12(2)23-24(19)10-9-17(21)28/h5-8,11H,4,9-10H2,1-3H3,(H2,21,28)
InChIKeyXKASAPMGUYKWLR-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.27
Rot. Bonds7

About ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 3593490) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID3593490
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC(N)=S
InChIInChI=1S/C20H22N4O3S/c1-4-27-20(25)15-11-16(13-5-7-14(26-3)8-6-13)22-19-18(15)12(2)23-24(19)10-9-17(21)28/h5-8,11H,4,9-10H2,1-3H3,(H2,21,28)
InChIKeyXKASAPMGUYKWLR-UHFFFAOYSA-N
XLogP3.27
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 24895172
N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
N,N-Diethyl-(2-(4-(2-(18F)fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-A)pyrimidine-3-YL)acetamide
CID 23582365
2-(2-(4-(3-fluoropropoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 24895170
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
2-(5,7-diethyl-2-(4-(2-fluoroethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625548
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
5-(4-Ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 726942
2-[5,7-dimethyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731294
2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731301
2-[5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
CID 127048799
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 3593490) is ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC(N)=S.
What is the InChIKey of ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XKASAPMGUYKWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-27-20(25)15-11-16(13-5-7-14(26-3)8-6-13)22-19-18(15)12(2)23-24(19)10-9-17(21)28/h5-8,11H,4,9-10H2,1-3H3,(H2,21,28).
What are the key properties of ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-3-sulfanylidenepropyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 3593490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).