2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C16H16F3N3O3 — CID 138471764

IUPAC2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCN(C(=O)O)C2
InChIInChI=1S/C16H16F3N3O3/c1-20-14(23)11-9-21(15(24)25)7-6-13(11)22(20)8-10-4-2-3-5-12(10)16(17,18)19/h2-5H,6-9H2,1H3,(H,24,25)
InChIKeyDXEXHPZAFHGSAO-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.29
Rot. Bonds2

About 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 138471764) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID138471764
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCN(C(=O)O)C2
InChIInChI=1S/C16H16F3N3O3/c1-20-14(23)11-9-21(15(24)25)7-6-13(11)22(20)8-10-4-2-3-5-12(10)16(17,18)19/h2-5H,6-9H2,1H3,(H,24,25)
InChIKeyDXEXHPZAFHGSAO-UHFFFAOYSA-N
XLogP2.29
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471610
1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471631
1-[1-[4-Fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471687
Tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138471855
1-[[2-(Difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471929
3-Oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471947
Tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138472033
Tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138483727
tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138484370
Tert-butyl 3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138484371
Tert-butyl 1-[1-(4-fluoro-2-methylphenyl)ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 169928479
2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-5-[(3,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 176192065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 138471764) is 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is Cn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCN(C(=O)O)C2.
What is the InChIKey of 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is DXEXHPZAFHGSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-20-14(23)11-9-21(15(24)25)7-6-13(11)22(20)8-10-4-2-3-5-12(10)16(17,18)19/h2-5H,6-9H2,1H3,(H,24,25).
What are the key properties of 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 138471764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).