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

C12H19N3O2 — CID 118489393

IUPACtert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCc1[nH]nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O2/c1-8-9-5-6-15(7-10(9)14-13-8)11(16)17-12(2,3)4/h5-7H2,1-4H3,(H,13,14)
InChIKeyUHHKMOBYGXCJCZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.01
Rot. Bonds

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

tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 118489393) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
PubChem CID118489393
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCc1[nH]nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O2/c1-8-9-5-6-15(7-10(9)14-13-8)11(16)17-12(2,3)4/h5-7H2,1-4H3,(H,13,14)
InChIKeyUHHKMOBYGXCJCZ-UHFFFAOYSA-N
XLogP2.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate (CID 118489393) is tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate is Cc1[nH]nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is UHHKMOBYGXCJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-9-5-6-15(7-10(9)14-13-8)11(16)17-12(2,3)4/h5-7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118489393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).