methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate

C13H10ClN3O2S — CID 178158020

IUPACmethyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2ncc3ncc(Cl)cc32)s1
InChIInChI=1S/C13H10ClN3O2S/c1-19-13(18)12-3-2-9(20-12)7-17-11-4-8(14)5-15-10(11)6-16-17/h2-6H,7H2,1H3
InChIKeyIFENNVPRSCKSKE-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.98
Rot. Bonds3

About methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate

methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate (PubChem CID 178158020) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate
PubChem CID178158020
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Namemethyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2ncc3ncc(Cl)cc32)s1
InChIInChI=1S/C13H10ClN3O2S/c1-19-13(18)12-3-2-9(20-12)7-17-11-4-8(14)5-15-10(11)6-16-17/h2-6H,7H2,1H3
InChIKeyIFENNVPRSCKSKE-UHFFFAOYSA-N
XLogP2.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate (CID 178158020) is methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate is COC(=O)c1ccc(Cn2ncc3ncc(Cl)cc32)s1.
What is the InChIKey of methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate?
The InChIKey is IFENNVPRSCKSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-19-13(18)12-3-2-9(20-12)7-17-11-4-8(14)5-15-10(11)6-16-17/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate?
methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate has a molecular weight of 307.76 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 178158020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).