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

C18H16ClF3N4O — CID 122457681

IUPAC4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCCn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C18H16ClF3N4O/c1-3-8-26-16-14(10(2)25-26)15(19)13(9-23-16)17(27)24-12-6-4-11(5-7-12)18(20,21)22/h4-7,9H,3,8H2,1-2H3,(H,24,27)
InChIKeyKUESRPDUHGDXEU-UHFFFAOYSA-N
MW396.80 g/mol
LogP5.07
Rot. Bonds4

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

4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457681) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457681
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCCn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C18H16ClF3N4O/c1-3-8-26-16-14(10(2)25-26)15(19)13(9-23-16)17(27)24-12-6-4-11(5-7-12)18(20,21)22/h4-7,9H,3,8H2,1-2H3,(H,24,27)
InChIKeyKUESRPDUHGDXEU-UHFFFAOYSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.07
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-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457681) is 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCCn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21.
What is the InChIKey of 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is KUESRPDUHGDXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-3-8-26-16-14(10(2)25-26)15(19)13(9-23-16)17(27)24-12-6-4-11(5-7-12)18(20,21)22/h4-7,9H,3,8H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 396.80 g/mol, XLogP of 5.07, 4 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-propyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).