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

C21H14ClF3N4O — CID 16800163

IUPAC4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H14ClF3N4O/c1-12-17-18(22)16(11-26-19(17)29(28-12)15-5-3-2-4-6-15)20(30)27-14-9-7-13(8-10-14)21(23,24)25/h2-11H,1H3,(H,27,30)
InChIKeyBMUTWBOLZRDSOT-UHFFFAOYSA-N
MW430.82 g/mol
LogP5.65
Rot. Bonds3

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

4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 16800163) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID16800163
Molecular FormulaC21H14ClF3N4O
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H14ClF3N4O/c1-12-17-18(22)16(11-26-19(17)29(28-12)15-5-3-2-4-6-15)20(30)27-14-9-7-13(8-10-14)21(23,24)25/h2-11H,1H3,(H,27,30)
InChIKeyBMUTWBOLZRDSOT-UHFFFAOYSA-N
XLogP5.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 16800163) is 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BMUTWBOLZRDSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c1-12-17-18(22)16(11-26-19(17)29(28-12)15-5-3-2-4-6-15)20(30)27-14-9-7-13(8-10-14)21(23,24)25/h2-11H,1H3,(H,27,30).
What are the key properties of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 430.82 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 16800163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).