2-methyl-1-propylpyrazol-2-ium iodide

C7H13IN2 — CID 118411556

IUPAC2-methyl-1-propylpyrazol-2-ium iodide
SMILESCCCn1ccc[n+]1C.[I-]
InChIInChI=1S/C7H13N2.HI/c1-3-5-9-7-4-6-8(9)2;/h4,6-7H,3,5H2,1-2H3;1H/q+1;/p-1
InChIKeySSGWGUXKCCYDOW-UHFFFAOYSA-M
MW252.10 g/mol
LogP-2.27
Rot. Bonds2

About 2-methyl-1-propylpyrazol-2-ium iodide

2-methyl-1-propylpyrazol-2-ium iodide (PubChem CID 118411556) has the molecular formula C7H13IN2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-methyl-1-propylpyrazol-2-ium iodide.

Molecular Properties

Compound Name2-methyl-1-propylpyrazol-2-ium iodide
PubChem CID118411556
Molecular FormulaC7H13IN2
Molecular Weight252.10 g/mol
Exact Mass252.01
IUPAC Name2-methyl-1-propylpyrazol-2-ium iodide
SMILESCCCn1ccc[n+]1C.[I-]
InChIInChI=1S/C7H13N2.HI/c1-3-5-9-7-4-6-8(9)2;/h4,6-7H,3,5H2,1-2H3;1H/q+1;/p-1
InChIKeySSGWGUXKCCYDOW-UHFFFAOYSA-M
XLogP-2.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 5-2.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propylpyrazol-2-ium iodide?
The IUPAC name of 2-methyl-1-propylpyrazol-2-ium iodide (CID 118411556) is 2-methyl-1-propylpyrazol-2-ium iodide.
What is the SMILES notation for 2-methyl-1-propylpyrazol-2-ium iodide?
The canonical SMILES for 2-methyl-1-propylpyrazol-2-ium iodide is CCCn1ccc[n+]1C.[I-].
What is the InChIKey of 2-methyl-1-propylpyrazol-2-ium iodide?
The InChIKey is SSGWGUXKCCYDOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.HI/c1-3-5-9-7-4-6-8(9)2;/h4,6-7H,3,5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-propylpyrazol-2-ium iodide?
2-methyl-1-propylpyrazol-2-ium iodide has a molecular weight of 252.10 g/mol, XLogP of -2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propylpyrazol-2-ium iodide is sourced from PubChem (CID 118411556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).