4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate

C18H19ClN2O5 — CID 12922309

IUPAC4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate
SMILESCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H19N2O.ClHO4/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15;2-1(3,4)5/h4-13H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHOICMKJQBOYRNE-UHFFFAOYSA-M
MW378.81 g/mol
LogP-1.56
Rot. Bonds3

About 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate

4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate (PubChem CID 12922309) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate.

Molecular Properties

Compound Name4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate
PubChem CID12922309
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate
SMILESCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H19N2O.ClHO4/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15;2-1(3,4)5/h4-13H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHOICMKJQBOYRNE-UHFFFAOYSA-M
XLogP-1.56
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 5-1.56
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-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate?
The IUPAC name of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate (CID 12922309) is 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate.
What is the SMILES notation for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate?
The canonical SMILES for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate is COc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate?
The InChIKey is HOICMKJQBOYRNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2O.ClHO4/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15;2-1(3,4)5/h4-13H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate?
4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate has a molecular weight of 378.81 g/mol, XLogP of -1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium perchlorate is sourced from PubChem (CID 12922309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).