4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C18H15ClF3N7O — CID 122458956

IUPAC4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CC2=CNNN2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C18H15ClF3N7O/c1-9-14-15(19)13(7-23-16(14)29(27-9)8-12-6-24-28-26-12)17(30)25-11-4-2-10(3-5-11)18(20,21)22/h2-7,24,26,28H,8H2,1H3,(H,25,30)
InChIKeyQBPLHHATRSEDKI-UHFFFAOYSA-N
MW437.81 g/mol
LogP3.12
Rot. Bonds4

About 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458956) has the molecular formula C18H15ClF3N7O and a molecular weight of 437.81 g/mol. Its IUPAC name is 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458956
Molecular FormulaC18H15ClF3N7O
Molecular Weight437.81 g/mol
Exact Mass437.10
IUPAC Name4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CC2=CNNN2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C18H15ClF3N7O/c1-9-14-15(19)13(7-23-16(14)29(27-9)8-12-6-24-28-26-12)17(30)25-11-4-2-10(3-5-11)18(20,21)22/h2-7,24,26,28H,8H2,1H3,(H,25,30)
InChIKeyQBPLHHATRSEDKI-UHFFFAOYSA-N
XLogP3.12
TPSA95.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457247
4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458496
1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458535
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457031
4-chloro-3-methyl-1-[2-(oxan-4-ylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135257926
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
4-chloro-3-methyl-N-(4-methylphenyl)-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253264
4-chloro-3-methyl-N-(4-methylphenyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253088
4-chloro-1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253280
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(1,3-oxazol-5-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458533
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(4H-pyrazol-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253194
4-chloro-1-[(5-methoxy-2-pyridinyl)methyl]-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458956) is 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CC2=CNNN2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QBPLHHATRSEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N7O/c1-9-14-15(19)13(7-23-16(14)29(27-9)8-12-6-24-28-26-12)17(30)25-11-4-2-10(3-5-11)18(20,21)22/h2-7,24,26,28H,8H2,1H3,(H,25,30).
What are the key properties of 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 437.81 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).