2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

C15H16F3N3O — CID 138471610

IUPAC2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCNC2
InChIInChI=1S/C15H16F3N3O/c1-20-14(22)11-8-19-7-6-13(11)21(20)9-10-4-2-3-5-12(10)15(16,17)18/h2-5,19H,6-9H2,1H3
InChIKeyNUTHWJBOCHJRAP-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.90
Rot. Bonds2

About 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 138471610) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID138471610
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCNC2
InChIInChI=1S/C15H16F3N3O/c1-20-14(22)11-8-19-7-6-13(11)21(20)9-10-4-2-3-5-12(10)15(16,17)18/h2-5,19H,6-9H2,1H3
InChIKeyNUTHWJBOCHJRAP-UHFFFAOYSA-N
XLogP1.90
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 138471610) is 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is Cn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCNC2.
What is the InChIKey of 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is NUTHWJBOCHJRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-20-14(22)11-8-19-7-6-13(11)21(20)9-10-4-2-3-5-12(10)15(16,17)18/h2-5,19H,6-9H2,1H3.
What are the key properties of 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 311.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138471610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).