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

C19H18ClN7O2 — CID 122457055

IUPAC4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3n[nH]nc3C)c2Cl)cc1
InChIInChI=1S/C19H18ClN7O2/c1-10-15(24-26-23-10)9-27-18-16(11(2)25-27)17(20)14(8-21-18)19(28)22-12-4-6-13(29-3)7-5-12/h4-8H,9H2,1-3H3,(H,22,28)(H,23,24,26)
InChIKeyQQDDSYXJHYEBKE-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.13
Rot. Bonds5

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

4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457055) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457055
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3n[nH]nc3C)c2Cl)cc1
InChIInChI=1S/C19H18ClN7O2/c1-10-15(24-26-23-10)9-27-18-16(11(2)25-27)17(20)14(8-21-18)19(28)22-12-4-6-13(29-3)7-5-12/h4-8H,9H2,1-3H3,(H,22,28)(H,23,24,26)
InChIKeyQQDDSYXJHYEBKE-UHFFFAOYSA-N
XLogP3.13
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.13
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-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457055) is 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(NC(=O)c2cnc3c(c(C)nn3Cc3n[nH]nc3C)c2Cl)cc1.
What is the InChIKey of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QQDDSYXJHYEBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-10-15(24-26-23-10)9-27-18-16(11(2)25-27)17(20)14(8-21-18)19(28)22-12-4-6-13(29-3)7-5-12/h4-8H,9H2,1-3H3,(H,22,28)(H,23,24,26).
What are the key properties of 4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-methoxyphenyl)-3-methyl-1-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 3.13, 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-[(5-methyl-2H-triazol-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).