tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate

C18H23N3O3 — CID 67269055

IUPACtert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]n(-c3ccccc3)c(=O)c2CC1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)20-11-9-14-15(10-12-20)19-21(16(14)22)13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3
InChIKeyPPUUHDCCORMUOD-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate

tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 67269055) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID67269055
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]n(-c3ccccc3)c(=O)c2CC1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)20-11-9-14-15(10-12-20)19-21(16(14)22)13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3
InChIKeyPPUUHDCCORMUOD-UHFFFAOYSA-N
XLogP2.50
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-hydrazinyl-2-oxo-1-phenylethylidene)piperidine-1-carboxylate
CID 11616910
tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
CID 170567317
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
CID 118902514
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 59312365
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate (CID 67269055) is tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]n(-c3ccccc3)c(=O)c2CC1.
What is the InChIKey of tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is PPUUHDCCORMUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)20-11-9-14-15(10-12-20)19-21(16(14)22)13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 67269055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).