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

C16H22F3N3O2 — CID 129096108

IUPACtert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1CC1(c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2/c1-9-7-15(9,16(17,18)19)12-10-8-22(6-5-11(10)20-21-12)13(23)24-14(2,3)4/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyJSEGFBSXXBXDKM-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.54
Rot. Bonds1

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

tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 129096108) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID129096108
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1CC1(c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2/c1-9-7-15(9,16(17,18)19)12-10-8-22(6-5-11(10)20-21-12)13(23)24-14(2,3)4/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyJSEGFBSXXBXDKM-UHFFFAOYSA-N
XLogP3.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 129096108) is tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC1CC1(c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is JSEGFBSXXBXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-9-7-15(9,16(17,18)19)12-10-8-22(6-5-11(10)20-21-12)13(23)24-14(2,3)4/h9H,5-8H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 129096108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).