4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C18H12Cl2N4OS — CID 122457056

IUPAC4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2Cc2cccs2)c1Cl
InChIInChI=1S/C18H12Cl2N4OS/c19-11-3-5-12(6-4-11)23-18(25)15-8-21-17-14(16(15)20)9-22-24(17)10-13-2-1-7-26-13/h1-9H,10H2,(H,23,25)
InChIKeyMDKRVRNSSJPEQR-UHFFFAOYSA-N
MW403.29 g/mol
LogP5.10
Rot. Bonds4

About 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457056) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457056
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2Cc2cccs2)c1Cl
InChIInChI=1S/C18H12Cl2N4OS/c19-11-3-5-12(6-4-11)23-18(25)15-8-21-17-14(16(15)20)9-22-24(17)10-13-2-1-7-26-13/h1-9H,10H2,(H,23,25)
InChIKeyMDKRVRNSSJPEQR-UHFFFAOYSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.29
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457056) is 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2Cc2cccs2)c1Cl.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is MDKRVRNSSJPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c19-11-3-5-12(6-4-11)23-18(25)15-8-21-17-14(16(15)20)9-22-24(17)10-13-2-1-7-26-13/h1-9H,10H2,(H,23,25).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 403.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).