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

C17H14ClF3N4O — CID 122457415

IUPAC4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C17H14ClF3N4O/c1-3-25-15-13(9(2)24-25)14(18)12(8-22-15)16(26)23-11-6-4-10(5-7-11)17(19,20)21/h4-8H,3H2,1-2H3,(H,23,26)
InChIKeySHIHDXXWBQLSRR-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.68
Rot. Bonds3

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

4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457415) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457415
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C17H14ClF3N4O/c1-3-25-15-13(9(2)24-25)14(18)12(8-22-15)16(26)23-11-6-4-10(5-7-11)17(19,20)21/h4-8H,3H2,1-2H3,(H,23,26)
InChIKeySHIHDXXWBQLSRR-UHFFFAOYSA-N
XLogP4.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457415) is 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21.
What is the InChIKey of 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SHIHDXXWBQLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-3-25-15-13(9(2)24-25)14(18)12(8-22-15)16(26)23-11-6-4-10(5-7-11)17(19,20)21/h4-8H,3H2,1-2H3,(H,23,26).
What are the key properties of 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 382.77 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).