(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H17N5O3S — CID 30926063

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCc3nc(-c4cccs4)no3)c12
InChIInChI=1S/C22H17N5O3S/c1-13-19-15(11-16(14-7-4-3-5-8-14)23-21(19)27(2)25-13)22(28)29-12-18-24-20(26-30-18)17-9-6-10-31-17/h3-11H,12H2,1-2H3
InChIKeySOPRXJLQNBQGBY-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.41
Rot. Bonds5

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 30926063) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID30926063
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCc3nc(-c4cccs4)no3)c12
InChIInChI=1S/C22H17N5O3S/c1-13-19-15(11-16(14-7-4-3-5-8-14)23-21(19)27(2)25-13)22(28)29-12-18-24-20(26-30-18)17-9-6-10-31-17/h3-11H,12H2,1-2H3
InChIKeySOPRXJLQNBQGBY-UHFFFAOYSA-N
XLogP4.41
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 18147237
phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509925
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 39976966
[2-(diethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509351
[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16622658
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-3-carbonylamino)benzoate
CID 55471409
1,3-dimethyl-6-phenyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55976200
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55504917
1,3-dimethyl-6-phenyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55500881
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
CID 18138336
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 30926063) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCc3nc(-c4cccs4)no3)c12.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SOPRXJLQNBQGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-13-19-15(11-16(14-7-4-3-5-8-14)23-21(19)27(2)25-13)22(28)29-12-18-24-20(26-30-18)17-9-6-10-31-17/h3-11H,12H2,1-2H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 30926063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).