3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium

C7H11N2+ — CID 153091342

IUPAC3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium
SMILESCC1=CN=[N+]2CCCC12
InChIInChI=1S/C7H11N2/c1-6-5-8-9-4-2-3-7(6)9/h5,7H,2-4H2,1H3/q+1
InChIKeyGIBZUGQNWHALLF-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.53
Rot. Bonds

About 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium

3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium (PubChem CID 153091342) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium.

Molecular Properties

Compound Name3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium
PubChem CID153091342
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium
SMILESCC1=CN=[N+]2CCCC12
InChIInChI=1S/C7H11N2/c1-6-5-8-9-4-2-3-7(6)9/h5,7H,2-4H2,1H3/q+1
InChIKeyGIBZUGQNWHALLF-UHFFFAOYSA-N
XLogP1.53
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium?
The IUPAC name of 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium (CID 153091342) is 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium.
What is the SMILES notation for 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium?
The canonical SMILES for 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium is CC1=CN=[N+]2CCCC12.
What is the InChIKey of 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium?
The InChIKey is GIBZUGQNWHALLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-6-5-8-9-4-2-3-7(6)9/h5,7H,2-4H2,1H3/q+1.
What are the key properties of 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium?
3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium has a molecular weight of 123.18 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-b]pyrazol-7-ium is sourced from PubChem (CID 153091342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).