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

C26H22ClN5O2 — CID 46884001

IUPAC4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C26H22ClN5O2/c1-15-23-24(27)21(14-28-25(23)32(30-15)20-7-5-4-6-8-20)26(33)29-13-18-9-11-19(12-10-18)22-16(2)31-34-17(22)3/h4-12,14H,13H2,1-3H3,(H,29,33)
InChIKeyXXKULJAOVBBHHK-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.58
Rot. Bonds5

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

4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46884001) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46884001
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C26H22ClN5O2/c1-15-23-24(27)21(14-28-25(23)32(30-15)20-7-5-4-6-8-20)26(33)29-13-18-9-11-19(12-10-18)22-16(2)31-34-17(22)3/h4-12,14H,13H2,1-3H3,(H,29,33)
InChIKeyXXKULJAOVBBHHK-UHFFFAOYSA-N
XLogP5.58
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 46884001) is 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XXKULJAOVBBHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-15-23-24(27)21(14-28-25(23)32(30-15)20-7-5-4-6-8-20)26(33)29-13-18-9-11-19(12-10-18)22-16(2)31-34-17(22)3/h4-12,14H,13H2,1-3H3,(H,29,33).
What are the key properties of 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46884001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).