2-methyl-1-propylpyrazol-2-ium chloride

C7H13ClN2 — CID 66724346

IUPAC2-methyl-1-propylpyrazol-2-ium chloride
SMILESCCCn1ccc[n+]1C.[Cl-]
InChIInChI=1S/C7H13N2.ClH/c1-3-5-9-7-4-6-8(9)2;/h4,6-7H,3,5H2,1-2H3;1H/q+1;/p-1
InChIKeyPAYYUKPPZWOSMS-UHFFFAOYSA-M
MW160.65 g/mol
LogP-2.27
Rot. Bonds2

About 2-methyl-1-propylpyrazol-2-ium chloride

2-methyl-1-propylpyrazol-2-ium chloride (PubChem CID 66724346) has the molecular formula C7H13ClN2 and a molecular weight of 160.65 g/mol. Its IUPAC name is 2-methyl-1-propylpyrazol-2-ium chloride.

Molecular Properties

Compound Name2-methyl-1-propylpyrazol-2-ium chloride
PubChem CID66724346
Molecular FormulaC7H13ClN2
Molecular Weight160.65 g/mol
Exact Mass160.08
IUPAC Name2-methyl-1-propylpyrazol-2-ium chloride
SMILESCCCn1ccc[n+]1C.[Cl-]
InChIInChI=1S/C7H13N2.ClH/c1-3-5-9-7-4-6-8(9)2;/h4,6-7H,3,5H2,1-2H3;1H/q+1;/p-1
InChIKeyPAYYUKPPZWOSMS-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 ≤ 500160.65
LogP ≤ 5-2.27
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 2-methyl-1-propylpyrazol-2-ium chloride?
The IUPAC name of 2-methyl-1-propylpyrazol-2-ium chloride (CID 66724346) is 2-methyl-1-propylpyrazol-2-ium chloride.
What is the SMILES notation for 2-methyl-1-propylpyrazol-2-ium chloride?
The canonical SMILES for 2-methyl-1-propylpyrazol-2-ium chloride is CCCn1ccc[n+]1C.[Cl-].
What is the InChIKey of 2-methyl-1-propylpyrazol-2-ium chloride?
The InChIKey is PAYYUKPPZWOSMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.ClH/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 chloride?
2-methyl-1-propylpyrazol-2-ium chloride has a molecular weight of 160.65 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 chloride is sourced from PubChem (CID 66724346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).