4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium

C20H20ClN2O+ — CID 57077242

IUPAC4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCn1c(-c2ccccc2)c(OCC=CCl)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C20H20ClN2O/c1-22-18(16-10-5-3-6-11-16)20(24-15-9-14-21)19(23(22)2)17-12-7-4-8-13-17/h3-14H,15H2,1-2H3/q+1
InChIKeyHQDIGOKJVRPCFY-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.31
Rot. Bonds5

About 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium

4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 57077242) has the molecular formula C20H20ClN2O+ and a molecular weight of 339.85 g/mol. Its IUPAC name is 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID57077242
Molecular FormulaC20H20ClN2O+
Molecular Weight339.85 g/mol
Exact Mass339.13
IUPAC Name4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCn1c(-c2ccccc2)c(OCC=CCl)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C20H20ClN2O/c1-22-18(16-10-5-3-6-11-16)20(24-15-9-14-21)19(23(22)2)17-12-7-4-8-13-17/h3-14H,15H2,1-2H3/q+1
InChIKeyHQDIGOKJVRPCFY-UHFFFAOYSA-N
XLogP4.31
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922323
1,2-dimethyl-3,5-diphenyl-4-tridecoxypyrazol-2-ium;methyl sulfate
CID 12922330
4-(cyclohexylmethoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate
CID 12922334
4-(3-chloroprop-2-enoxy)-2-methylquinoline
CID 165347693
4-methoxy-1-methyl-3,5-diphenyl-2-propylpyrazol-1-ium perchlorate
CID 12922422
2-[(E)-3-chloroprop-2-enoxy]pyridine
CID 131234471
1,2,4-trimethyl-5-phenylpyrazol-2-ium-3-amine iodide
CID 158323889
N-[[2-(3-chloroprop-2-enoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 76983212
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
N-[[2-(3-chloroprop-2-enoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 76983244
2-chloro-3-(3-chloroprop-2-enoxy)pyridine
CID 77056049
1-(3-chloroprop-2-enoxy)-3-methylbenzene
CID 554611

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 57077242) is 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium is Cn1c(-c2ccccc2)c(OCC=CCl)c(-c2ccccc2)[n+]1C.
What is the InChIKey of 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is HQDIGOKJVRPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN2O/c1-22-18(16-10-5-3-6-11-16)20(24-15-9-14-21)19(23(22)2)17-12-7-4-8-13-17/h3-14H,15H2,1-2H3/q+1.
What are the key properties of 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 339.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 57077242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).