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

C20H24F3N3O3 — CID 138484370

IUPACtert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H24F3N3O3/c1-19(2,3)29-18(28)25-10-9-16-14(12-25)17(27)24(4)26(16)11-13-7-5-6-8-15(13)20(21,22)23/h5-8H,9-12H2,1-4H3
InChIKeyPHVIAHDDVWVUPQ-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.55
Rot. Bonds2

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

tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138484370) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID138484370
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H24F3N3O3/c1-19(2,3)29-18(28)25-10-9-16-14(12-25)17(27)24(4)26(16)11-13-7-5-6-8-15(13)20(21,22)23/h5-8H,9-12H2,1-4H3
InChIKeyPHVIAHDDVWVUPQ-UHFFFAOYSA-N
XLogP3.55
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[4-Fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471687
2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471764
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 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
tert-butyl (1S,3E)-3-benzylidene-1-(trifluoromethyl)-1H-isoindole-2-carboxylate
CID 102189760
3-(1,3-Dihydroisoindol-2-ylmethyl)-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one
CID 150330753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 138484370) is tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1c(=O)c2c(n1Cc1ccccc1C(F)(F)F)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is PHVIAHDDVWVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-19(2,3)29-18(28)25-10-9-16-14(12-25)17(27)24(4)26(16)11-13-7-5-6-8-15(13)20(21,22)23/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138484370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).