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

C12H22N6 — CID 66207886

IUPAC4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCn1nnnc1CN1CC2CNCC2C1C
InChIInChI=1S/C12H22N6/c1-3-4-18-12(14-15-16-18)8-17-7-10-5-13-6-11(10)9(17)2/h9-11,13H,3-8H2,1-2H3
InChIKeyJVHQEKDHXXTPTM-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.12
Rot. Bonds4

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

4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207886) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207886
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCn1nnnc1CN1CC2CNCC2C1C
InChIInChI=1S/C12H22N6/c1-3-4-18-12(14-15-16-18)8-17-7-10-5-13-6-11(10)9(17)2/h9-11,13H,3-8H2,1-2H3
InChIKeyJVHQEKDHXXTPTM-UHFFFAOYSA-N
XLogP0.12
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207886) is 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCn1nnnc1CN1CC2CNCC2C1C.
What is the InChIKey of 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JVHQEKDHXXTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-3-4-18-12(14-15-16-18)8-17-7-10-5-13-6-11(10)9(17)2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 250.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1-propyltetrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).