tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C19H23F2N3O3 — CID 138483727

IUPACtert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(=O)[nH]n2Cc2ccccc2C(F)F)C1
InChIInChI=1S/C19H23F2N3O3/c1-19(2,3)27-18(26)23-9-8-15-14(11-23)17(25)22-24(15)10-12-6-4-5-7-13(12)16(20)21/h4-7,16H,8-11H2,1-3H3,(H,22,25)
InChIKeyRFENVNPXECNCNB-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138483727) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID138483727
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nametert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(=O)[nH]n2Cc2ccccc2C(F)F)C1
InChIInChI=1S/C19H23F2N3O3/c1-19(2,3)27-18(26)23-9-8-15-14(11-23)17(25)22-24(15)10-12-6-4-5-7-13(12)16(20)21/h4-7,16H,8-11H2,1-3H3,(H,22,25)
InChIKeyRFENVNPXECNCNB-UHFFFAOYSA-N
XLogP3.46
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate
CID 123376612
5-Benzyl-7,7-difluoro-1,2,4,6-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 129947404
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
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471751
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
1-[[2-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138472407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 138483727) is tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(=O)[nH]n2Cc2ccccc2C(F)F)C1.
What is the InChIKey of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RFENVNPXECNCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-19(2,3)27-18(26)23-9-8-15-14(11-23)17(25)22-24(15)10-12-6-4-5-7-13(12)16(20)21/h4-7,16H,8-11H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138483727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).