4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate

C20H23ClN2O5 — CID 12922422

IUPAC4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate
SMILESCCCn1c(-c2ccccc2)c(OC)c(-c2ccccc2)[n+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H23N2O.ClHO4/c1-4-15-22-19(17-13-9-6-10-14-17)20(23-3)18(21(22)2)16-11-7-5-8-12-16;2-1(3,4)5/h5-14H,4,15H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLVACKXAKZSTXTG-UHFFFAOYSA-M
MW406.87 g/mol
LogP-0.69
Rot. Bonds5

About 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate

4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate (PubChem CID 12922422) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate.

Molecular Properties

Compound Name4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate
PubChem CID12922422
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate
SMILESCCCn1c(-c2ccccc2)c(OC)c(-c2ccccc2)[n+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H23N2O.ClHO4/c1-4-15-22-19(17-13-9-6-10-14-17)20(23-3)18(21(22)2)16-11-7-5-8-12-16;2-1(3,4)5/h5-14H,4,15H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLVACKXAKZSTXTG-UHFFFAOYSA-M
XLogP-0.69
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate?
The IUPAC name of 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate (CID 12922422) is 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate.
What is the SMILES notation for 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate?
The canonical SMILES for 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate is CCCn1c(-c2ccccc2)c(OC)c(-c2ccccc2)[n+]1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate?
The InChIKey is LVACKXAKZSTXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N2O.ClHO4/c1-4-15-22-19(17-13-9-6-10-14-17)20(23-3)18(21(22)2)16-11-7-5-8-12-16;2-1(3,4)5/h5-14H,4,15H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate?
4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate has a molecular weight of 406.87 g/mol, XLogP of -0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate is sourced from PubChem (CID 12922422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).