methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate

C12H12BrN3O5S — CID 167871980

IUPACmethyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2Cc3cnn(C)c3C2)oc1Br
InChIInChI=1S/C12H12BrN3O5S/c1-15-9-6-16(5-7(9)4-14-15)22(18,19)10-3-8(11(13)21-10)12(17)20-2/h3-4H,5-6H2,1-2H3
InChIKeyFZPNPBGGEQGHLM-UHFFFAOYSA-N
MW390.22 g/mol
LogP1.27
Rot. Bonds3

About methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate

methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate (PubChem CID 167871980) has the molecular formula C12H12BrN3O5S and a molecular weight of 390.22 g/mol. Its IUPAC name is methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate
PubChem CID167871980
Molecular FormulaC12H12BrN3O5S
Molecular Weight390.22 g/mol
Exact Mass388.97
IUPAC Namemethyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2Cc3cnn(C)c3C2)oc1Br
InChIInChI=1S/C12H12BrN3O5S/c1-15-9-6-16(5-7(9)4-14-15)22(18,19)10-3-8(11(13)21-10)12(17)20-2/h3-4H,5-6H2,1-2H3
InChIKeyFZPNPBGGEQGHLM-UHFFFAOYSA-N
XLogP1.27
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate?
The IUPAC name of methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate (CID 167871980) is methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate is COC(=O)c1cc(S(=O)(=O)N2Cc3cnn(C)c3C2)oc1Br.
What is the InChIKey of methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate?
The InChIKey is FZPNPBGGEQGHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5S/c1-15-9-6-16(5-7(9)4-14-15)22(18,19)10-3-8(11(13)21-10)12(17)20-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate?
methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate has a molecular weight of 390.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)sulfonyl]furan-3-carboxylate is sourced from PubChem (CID 167871980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).