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

C13H21BrN4 — CID 66209408

IUPAC5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1nn(C)c(CN2CC3CNCC3C2C)c1Br
InChIInChI=1S/C13H21BrN4/c1-8-13(14)12(17(3)16-8)7-18-6-10-4-15-5-11(10)9(18)2/h9-11,15H,4-7H2,1-3H3
InChIKeyJATXAGATOAWRFZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.53
Rot. Bonds2

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

5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209408) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209408
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1nn(C)c(CN2CC3CNCC3C2C)c1Br
InChIInChI=1S/C13H21BrN4/c1-8-13(14)12(17(3)16-8)7-18-6-10-4-15-5-11(10)9(18)2/h9-11,15H,4-7H2,1-3H3
InChIKeyJATXAGATOAWRFZ-UHFFFAOYSA-N
XLogP1.53
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-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-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209408) is 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1nn(C)c(CN2CC3CNCC3C2C)c1Br.
What is the InChIKey of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JATXAGATOAWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-8-13(14)12(17(3)16-8)7-18-6-10-4-15-5-11(10)9(18)2/h9-11,15H,4-7H2,1-3H3.
What are the key properties of 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-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 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).