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

C24H38N6O4 — CID 161113492

IUPACtert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1[nH]nc2c1CN(C(=O)OC(C)(C)C)CC2.Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/2C12H19N3O2/c2*1-8-9-7-15(6-5-10(9)14-13-8)11(16)17-12(2,3)4/h2*5-7H2,1-4H3,(H,13,14)
InChIKeyUJZVFPXRRPBPJQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.02
Rot. Bonds

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

tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 161113492) has the molecular formula C24H38N6O4 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID161113492
Molecular FormulaC24H38N6O4
Molecular Weight474.61 g/mol
Exact Mass474.30
IUPAC Nametert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1[nH]nc2c1CN(C(=O)OC(C)(C)C)CC2.Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/2C12H19N3O2/c2*1-8-9-7-15(6-5-10(9)14-13-8)11(16)17-12(2,3)4/h2*5-7H2,1-4H3,(H,13,14)
InChIKeyUJZVFPXRRPBPJQ-UHFFFAOYSA-N
XLogP4.02
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
CID 144955053
tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
CID 71711052
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435416
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 161113492) is tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)CC2.Cc1[nH]nc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is UJZVFPXRRPBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19N3O2/c2*1-8-9-7-15(6-5-10(9)14-13-8)11(16)17-12(2,3)4/h2*5-7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.02, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 161113492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).