1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate

C11H19Cl3N2O6 — CID 15254842

IUPAC1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate
SMILESCc1cc(C)[n+](CC(O)CCl)n1CC(O)CCl.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H19Cl2N2O2.ClHO4/c1-8-3-9(2)15(7-11(17)5-13)14(8)6-10(16)4-12;2-1(3,4)5/h3,10-11,16-17H,4-7H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZRIFGFZUPRIXJK-UHFFFAOYSA-M
MW381.64 g/mol
LogP-4.16
Rot. Bonds6

About 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate

1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate (PubChem CID 15254842) has the molecular formula C11H19Cl3N2O6 and a molecular weight of 381.64 g/mol. Its IUPAC name is 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate.

Molecular Properties

Compound Name1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate
PubChem CID15254842
Molecular FormulaC11H19Cl3N2O6
Molecular Weight381.64 g/mol
Exact Mass380.03
IUPAC Name1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate
SMILESCc1cc(C)[n+](CC(O)CCl)n1CC(O)CCl.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H19Cl2N2O2.ClHO4/c1-8-3-9(2)15(7-11(17)5-13)14(8)6-10(16)4-12;2-1(3,4)5/h3,10-11,16-17H,4-7H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZRIFGFZUPRIXJK-UHFFFAOYSA-M
XLogP-4.16
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 5-4.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate?
The IUPAC name of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate (CID 15254842) is 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate.
What is the SMILES notation for 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate?
The canonical SMILES for 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate is Cc1cc(C)[n+](CC(O)CCl)n1CC(O)CCl.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate?
The InChIKey is ZRIFGFZUPRIXJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19Cl2N2O2.ClHO4/c1-8-3-9(2)15(7-11(17)5-13)14(8)6-10(16)4-12;2-1(3,4)5/h3,10-11,16-17H,4-7H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate?
1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate has a molecular weight of 381.64 g/mol, XLogP of -4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate is sourced from PubChem (CID 15254842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).