4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C18H16ClN7O2 — CID 122457087

IUPAC4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3cn[nH]n3)c2Cl)cc1
InChIInChI=1S/C18H16ClN7O2/c1-10-15-16(19)14(18(27)22-11-3-5-13(28-2)6-4-11)8-20-17(15)26(24-10)9-12-7-21-25-23-12/h3-8H,9H2,1-2H3,(H,22,27)(H,21,23,25)
InChIKeyAYLCMCDHGLHBKW-UHFFFAOYSA-N
MW397.83 g/mol
LogP2.82
Rot. Bonds5

About 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457087) has the molecular formula C18H16ClN7O2 and a molecular weight of 397.83 g/mol. Its IUPAC name is 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457087
Molecular FormulaC18H16ClN7O2
Molecular Weight397.83 g/mol
Exact Mass397.11
IUPAC Name4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3cn[nH]n3)c2Cl)cc1
InChIInChI=1S/C18H16ClN7O2/c1-10-15-16(19)14(18(27)22-11-3-5-13(28-2)6-4-11)8-20-17(15)26(24-10)9-12-7-21-25-23-12/h3-8H,9H2,1-2H3,(H,22,27)(H,21,23,25)
InChIKeyAYLCMCDHGLHBKW-UHFFFAOYSA-N
XLogP2.82
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457087) is 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3cn[nH]n3)c2Cl)cc1.
What is the InChIKey of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is AYLCMCDHGLHBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2/c1-10-15-16(19)14(18(27)22-11-3-5-13(28-2)6-4-11)8-20-17(15)26(24-10)9-12-7-21-25-23-12/h3-8H,9H2,1-2H3,(H,22,27)(H,21,23,25).
What are the key properties of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 397.83 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-(2H-triazol-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).