tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C21H24BrN3O5 — CID 176804081

IUPACtert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(Cc3ccc(Br)c4c3C(=O)OC(C)(C)O4)nc2C1
InChIInChI=1S/C21H24BrN3O5/c1-20(2,3)30-19(27)24-8-13-10-25(23-15(13)11-24)9-12-6-7-14(22)17-16(12)18(26)29-21(4,5)28-17/h6-7,10H,8-9,11H2,1-5H3
InChIKeyMVXHBTDPZXTAAJ-UHFFFAOYSA-N
MW478.34 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 176804081) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID176804081
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Nametert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(Cc3ccc(Br)c4c3C(=O)OC(C)(C)O4)nc2C1
InChIInChI=1S/C21H24BrN3O5/c1-20(2,3)30-19(27)24-8-13-10-25(23-15(13)11-24)9-12-6-7-14(22)17-16(12)18(26)29-21(4,5)28-17/h6-7,10H,8-9,11H2,1-5H3
InChIKeyMVXHBTDPZXTAAJ-UHFFFAOYSA-N
XLogP4.23
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 176804065
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 129261973
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 2-(2-methylprop-2-enyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 126837308
2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 175100443
tert-butyl 2-[1-(2-methoxyethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872327
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 135148253
tert-butyl 2-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 170622308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 176804081) is tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(Cc3ccc(Br)c4c3C(=O)OC(C)(C)O4)nc2C1.
What is the InChIKey of tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is MVXHBTDPZXTAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-20(2,3)30-19(27)24-8-13-10-25(23-15(13)11-24)9-12-6-7-14(22)17-16(12)18(26)29-21(4,5)28-17/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 478.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-bromo-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 176804081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).