4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium

C15H25N4+ — CID 123503526

IUPAC4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium
SMILESCc1cn(CC(C)C)[n+](Cc2cnn(C(C)C)c2)c1
InChIInChI=1S/C15H25N4/c1-12(2)7-17-8-14(5)9-18(17)10-15-6-16-19(11-15)13(3)4/h6,8-9,11-13H,7,10H2,1-5H3/q+1
InChIKeyACEJREPLQINURH-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.57
Rot. Bonds5

About 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium

4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium (PubChem CID 123503526) has the molecular formula C15H25N4+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium.

Molecular Properties

Compound Name4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium
PubChem CID123503526
Molecular FormulaC15H25N4+
Molecular Weight261.39 g/mol
Exact Mass261.21
IUPAC Name4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium
SMILESCc1cn(CC(C)C)[n+](Cc2cnn(C(C)C)c2)c1
InChIInChI=1S/C15H25N4/c1-12(2)7-17-8-14(5)9-18(17)10-15-6-16-19(11-15)13(3)4/h6,8-9,11-13H,7,10H2,1-5H3/q+1
InChIKeyACEJREPLQINURH-UHFFFAOYSA-N
XLogP2.57
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium?
The IUPAC name of 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium (CID 123503526) is 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium.
What is the SMILES notation for 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium?
The canonical SMILES for 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium is Cc1cn(CC(C)C)[n+](Cc2cnn(C(C)C)c2)c1.
What is the InChIKey of 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium?
The InChIKey is ACEJREPLQINURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N4/c1-12(2)7-17-8-14(5)9-18(17)10-15-6-16-19(11-15)13(3)4/h6,8-9,11-13H,7,10H2,1-5H3/q+1.
What are the key properties of 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium?
4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium has a molecular weight of 261.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpropyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-2-ium is sourced from PubChem (CID 123503526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).