4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H16ClF3N4O2 — CID 135257962

IUPAC4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(-n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-12-3-7-15(8-4-12)30-20-18(13(2)29-30)19(23)17(11-27-20)21(31)28-14-5-9-16(10-6-14)32-22(24,25)26/h3-11H,1-2H3,(H,28,31)
InChIKeyOHSLHZLNKNXVKC-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.84
Rot. Bonds4

About 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135257962) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135257962
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(-n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-12-3-7-15(8-4-12)30-20-18(13(2)29-30)19(23)17(11-27-20)21(31)28-14-5-9-16(10-6-14)32-22(24,25)26/h3-11H,1-2H3,(H,28,31)
InChIKeyOHSLHZLNKNXVKC-UHFFFAOYSA-N
XLogP5.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135257962) is 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(-n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)cc1.
What is the InChIKey of 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OHSLHZLNKNXVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-12-3-7-15(8-4-12)30-20-18(13(2)29-30)19(23)17(11-27-20)21(31)28-14-5-9-16(10-6-14)32-22(24,25)26/h3-11H,1-2H3,(H,28,31).
What are the key properties of 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 460.84 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135257962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).