1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C26H22ClN5O2 — CID 46884000

IUPAC1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C26H22ClN5O2/c1-16-23(17(2)34-31-16)20-10-8-18(9-11-20)12-29-26(33)22-13-28-25-21(24(22)27)14-30-32(25)15-19-6-4-3-5-7-19/h3-11,13-14H,12,15H2,1-2H3,(H,29,33)
InChIKeyBZHBYFSQXYPLSW-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.33
Rot. Bonds6

About 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46884000) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46884000
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C26H22ClN5O2/c1-16-23(17(2)34-31-16)20-10-8-18(9-11-20)12-29-26(33)22-13-28-25-21(24(22)27)14-30-32(25)15-19-6-4-3-5-7-19/h3-11,13-14H,12,15H2,1-2H3,(H,29,33)
InChIKeyBZHBYFSQXYPLSW-UHFFFAOYSA-N
XLogP5.33
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 46884000) is 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BZHBYFSQXYPLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-16-23(17(2)34-31-16)20-10-8-18(9-11-20)12-29-26(33)22-13-28-25-21(24(22)27)14-30-32(25)15-19-6-4-3-5-7-19/h3-11,13-14H,12,15H2,1-2H3,(H,29,33).
What are the key properties of 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46884000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).