ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C12H16F3N3O2 — CID 177302574

IUPACethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn([C@H](C)C(F)(F)F)c2c1CNCC2
InChIInChI=1S/C12H16F3N3O2/c1-3-20-11(19)10-8-6-16-5-4-9(8)18(17-10)7(2)12(13,14)15/h7,16H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyJUSJTZDANCSTQD-SSDOTTSWSA-N
MW291.27 g/mol
LogP1.83
Rot. Bonds3

About ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 177302574) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID177302574
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Nameethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn([C@H](C)C(F)(F)F)c2c1CNCC2
InChIInChI=1S/C12H16F3N3O2/c1-3-20-11(19)10-8-6-16-5-4-9(8)18(17-10)7(2)12(13,14)15/h7,16H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyJUSJTZDANCSTQD-SSDOTTSWSA-N
XLogP1.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-[2-(difluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 138471702
ethyl 1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 82587186
ethyl 1-(3-phenylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 56703895
ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 110458985
ethyl (7R)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;hydrochloride
CID 177302757
methyl 1-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 105462928
1-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 105480647
ethyl 2-butan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738102
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl (6R,7R)-6,7-dimethyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate
CID 177302883
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
3-ethyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586537

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 177302574) is ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn([C@H](C)C(F)(F)F)c2c1CNCC2.
What is the InChIKey of ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is JUSJTZDANCSTQD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-20-11(19)10-8-6-16-5-4-9(8)18(17-10)7(2)12(13,14)15/h7,16H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 177302574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).