ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

C21H25N5O3S — CID 133442604

IUPACethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H25N5O3S/c1-5-29-21(28)15-12-22-19-17(14(3)23-24(19)4)18(15)25-8-10-26(11-9-25)20(27)16-7-6-13(2)30-16/h6-7,12H,5,8-11H2,1-4H3
InChIKeyVTUVBZWSOGOSQB-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.79
Rot. Bonds4

About ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133442604) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133442604
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Nameethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H25N5O3S/c1-5-29-21(28)15-12-22-19-17(14(3)23-24(19)4)18(15)25-8-10-26(11-9-25)20(27)16-7-6-13(2)30-16/h6-7,12H,5,8-11H2,1-4H3
InChIKeyVTUVBZWSOGOSQB-UHFFFAOYSA-N
XLogP2.79
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455863
ethyl 4-(4-anilinopiperidin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456924
ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458231
ethyl 1,3-dimethyl-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456868
ethyl 1,3-dimethyl-4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457668
ethyl 1,3-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442414
ethyl 4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457825
ethyl 4-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457971
ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457767
ethyl 4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458386
tert-butyl 4-(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)piperazine-1-carboxylate
CID 15454669
ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466538

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 133442604) is ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCN(C(=O)c2ccc(C)s2)CC1.
What is the InChIKey of ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VTUVBZWSOGOSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-29-21(28)15-12-22-19-17(14(3)23-24(19)4)18(15)25-8-10-26(11-9-25)20(27)16-7-6-13(2)30-16/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133442604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).