ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

C17H26BrN3O4 — CID 121229345

IUPACditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(nn(C(=O)OC(C)(C)C)c2Br)C1(C)C
InChIInChI=1S/C17H26BrN3O4/c1-15(2,3)24-13(22)20-9-10-11(17(20,7)8)19-21(12(10)18)14(23)25-16(4,5)6/h9H2,1-8H3
InChIKeyJSYJHWHDJHYEFK-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.41
Rot. Bonds

About ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (PubChem CID 121229345) has the molecular formula C17H26BrN3O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
PubChem CID121229345
Molecular FormulaC17H26BrN3O4
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Nameditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(nn(C(=O)OC(C)(C)C)c2Br)C1(C)C
InChIInChI=1S/C17H26BrN3O4/c1-15(2,3)24-13(22)20-9-10-11(17(20,7)8)19-21(12(10)18)14(23)25-16(4,5)6/h9H2,1-8H3
InChIKeyJSYJHWHDJHYEFK-UHFFFAOYSA-N
XLogP4.41
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride
CID 161326075
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 68989603
tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 137352116
tert-butyl 3-amino-6,6-dimethyl-1-(2-propan-2-ylsulfanylethoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 122626108
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 121438506
tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate
CID 118897864
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
CID 122430465
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (CID 121229345) is ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1Cc2c(nn(C(=O)OC(C)(C)C)c2Br)C1(C)C.
What is the InChIKey of ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The InChIKey is JSYJHWHDJHYEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O4/c1-15(2,3)24-13(22)20-9-10-11(17(20,7)8)19-21(12(10)18)14(23)25-16(4,5)6/h9H2,1-8H3.
What are the key properties of ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate has a molecular weight of 416.32 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is sourced from PubChem (CID 121229345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).