tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate

C12H15N3O2 — CID 67391440

IUPACtert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2=NN=CC2=CC1
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-6-4-9-8-13-14-10(9)5-7-15/h4-5,7-8H,6H2,1-3H3
InChIKeyRQVHIMVQUHFVMG-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.12
Rot. Bonds

About tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate

tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 67391440) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID67391440
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nametert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2=NN=CC2=CC1
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-6-4-9-8-13-14-10(9)5-7-15/h4-5,7-8H,6H2,1-3H3
InChIKeyRQVHIMVQUHFVMG-UHFFFAOYSA-N
XLogP2.12
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate
CID 11067667
tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
CID 140595954
tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
CID 86671556
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
CID 141100817
tert-butyl 6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 175484015
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
CID 121435190
1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate
CID 161167614
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate (CID 67391440) is tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1C=CC2=NN=CC2=CC1.
What is the InChIKey of tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is RQVHIMVQUHFVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-6-4-9-8-13-14-10(9)5-7-15/h4-5,7-8H,6H2,1-3H3.
What are the key properties of tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 67391440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).