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

C12H20N6 — CID 66208433

IUPAC5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1nnnn1C1CC1
InChIInChI=1S/C12H20N6/c1-8-11-5-13-4-9(11)6-17(8)7-12-14-15-16-18(12)10-2-3-10/h8-11,13H,2-7H2,1H3
InChIKeyMCYFJKYCNTYIEU-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.05
Rot. Bonds3

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

5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208433) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208433
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1nnnn1C1CC1
InChIInChI=1S/C12H20N6/c1-8-11-5-13-4-9(11)6-17(8)7-12-14-15-16-18(12)10-2-3-10/h8-11,13H,2-7H2,1H3
InChIKeyMCYFJKYCNTYIEU-UHFFFAOYSA-N
XLogP0.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208433) is 5-[(1-cyclopropyltetrazol-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-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1nnnn1C1CC1.
What is the InChIKey of 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is MCYFJKYCNTYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-8-11-5-13-4-9(11)6-17(8)7-12-14-15-16-18(12)10-2-3-10/h8-11,13H,2-7H2,1H3.
What are the key properties of 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 248.33 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).