tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C15H20F3N3O2 — CID 121435416

IUPACtert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C15H20F3N3O2/c1-13(2,3)23-12(22)21-7-4-10-9(8-21)11(20-19-10)14(5-6-14)15(16,17)18/h4-8H2,1-3H3,(H,19,20)
InChIKeyXHJPLQBPGCMRDW-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121435416) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121435416
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C15H20F3N3O2/c1-13(2,3)23-12(22)21-7-4-10-9(8-21)11(20-19-10)14(5-6-14)15(16,17)18/h4-8H2,1-3H3,(H,19,20)
InChIKeyXHJPLQBPGCMRDW-UHFFFAOYSA-N
XLogP3.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(1-bicyclo[3.1.0]hexanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435423
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307
tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155255634
2-[1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]amino]cyclopropyl]pyrimidine-5-carboxylic acid
CID 155255702
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438
tert-butyl 3-(3-ethylazetidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 166236396
tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 121435416) is tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is XHJPLQBPGCMRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-13(2,3)23-12(22)21-7-4-10-9(8-21)11(20-19-10)14(5-6-14)15(16,17)18/h4-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121435416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).