5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H21BrN4 — CID 66211634

IUPAC5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCn1nc(C)c(Br)c1CN1CC2CNCC2C1
InChIInChI=1S/C13H21BrN4/c1-3-18-12(13(14)9(2)16-18)8-17-6-10-4-15-5-11(10)7-17/h10-11,15H,3-8H2,1-2H3
InChIKeyZCJJZZLDZJEGSA-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.63
Rot. Bonds3

About 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66211634) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66211634
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCn1nc(C)c(Br)c1CN1CC2CNCC2C1
InChIInChI=1S/C13H21BrN4/c1-3-18-12(13(14)9(2)16-18)8-17-6-10-4-15-5-11(10)7-17/h10-11,15H,3-8H2,1-2H3
InChIKeyZCJJZZLDZJEGSA-UHFFFAOYSA-N
XLogP1.63
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66211634) is 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCn1nc(C)c(Br)c1CN1CC2CNCC2C1.
What is the InChIKey of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ZCJJZZLDZJEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-3-18-12(13(14)9(2)16-18)8-17-6-10-4-15-5-11(10)7-17/h10-11,15H,3-8H2,1-2H3.
What are the key properties of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 313.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66211634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).