methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate

C19H17N5O3S — CID 127045545

IUPACmethyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate
SMILESCCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)[nH]nc21
InChIInChI=1S/C19H17N5O3S/c1-3-9-24-13(25)7-6-12-14(22-23-17(12)24)18-21-15(19(26)27-2)16(28-18)11-5-4-8-20-10-11/h4-8,10H,3,9H2,1-2H3,(H,22,23)
InChIKeyPBOWQRKUMWKGQC-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate

methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 127045545) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate
PubChem CID127045545
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Namemethyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate
SMILESCCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)[nH]nc21
InChIInChI=1S/C19H17N5O3S/c1-3-9-24-13(25)7-6-12-14(22-23-17(12)24)18-21-15(19(26)27-2)16(28-18)11-5-4-8-20-10-11/h4-8,10H,3,9H2,1-2H3,(H,22,23)
InChIKeyPBOWQRKUMWKGQC-UHFFFAOYSA-N
XLogP3.11
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate (CID 127045545) is methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate is CCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)[nH]nc21.
What is the InChIKey of methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate?
The InChIKey is PBOWQRKUMWKGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-3-9-24-13(25)7-6-12-14(22-23-17(12)24)18-21-15(19(26)27-2)16(28-18)11-5-4-8-20-10-11/h4-8,10H,3,9H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate?
methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-oxo-7-propyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-pyridin-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 127045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).