tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane

C15H27N3O2 — CID 176669163

IUPACtert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
SMILESCC.Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)C(C)C2
InChIInChI=1S/C13H21N3O2.C2H6/c1-8-6-11-10(9(2)14-15-11)7-16(8)12(17)18-13(3,4)5;1-2/h8H,6-7H2,1-5H3,(H,14,15);1-2H3
InChIKeyABEGSXHDBNZIFY-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.43
Rot. Bonds

About tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane

tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane (PubChem CID 176669163) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
PubChem CID176669163
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
SMILESCC.Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)C(C)C2
InChIInChI=1S/C13H21N3O2.C2H6/c1-8-6-11-10(9(2)14-15-11)7-16(8)12(17)18-13(3,4)5;1-2/h8H,6-7H2,1-5H3,(H,14,15);1-2H3
InChIKeyABEGSXHDBNZIFY-UHFFFAOYSA-N
XLogP3.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl (6S)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 154631016
tert-butyl (6S)-6-methyl-3-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 155131416
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330
1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 155716339
5-O-tert-butyl 3-O-ethyl (6R)-2-[2-(chloromethyl)prop-2-enyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 145435028
tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 160583465
tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757305
tert-butyl (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 99978628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
The IUPAC name of tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane (CID 176669163) is tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane is CC.Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)C(C)C2.
What is the InChIKey of tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
The InChIKey is ABEGSXHDBNZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.C2H6/c1-8-6-11-10(9(2)14-15-11)7-16(8)12(17)18-13(3,4)5;1-2/h8H,6-7H2,1-5H3,(H,14,15);1-2H3.
What are the key properties of tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane?
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane has a molecular weight of 281.40 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane is sourced from PubChem (CID 176669163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).