[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate

C19H17Cl2FN2O3S — CID 21314302

IUPAC[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate
SMILESCc1nn(C(C)c2ccc(Cl)c(Cl)c2)c(OS(=O)(=O)c2ccccc2F)c1C
InChIInChI=1S/C19H17Cl2FN2O3S/c1-11-12(2)23-24(13(3)14-8-9-15(20)16(21)10-14)19(11)27-28(25,26)18-7-5-4-6-17(18)22/h4-10,13H,1-3H3
InChIKeyRCMYIEKUCHGKOG-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.32
Rot. Bonds5

About [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate

[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate (PubChem CID 21314302) has the molecular formula C19H17Cl2FN2O3S and a molecular weight of 443.33 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate
PubChem CID21314302
Molecular FormulaC19H17Cl2FN2O3S
Molecular Weight443.33 g/mol
Exact Mass442.03
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate
SMILESCc1nn(C(C)c2ccc(Cl)c(Cl)c2)c(OS(=O)(=O)c2ccccc2F)c1C
InChIInChI=1S/C19H17Cl2FN2O3S/c1-11-12(2)23-24(13(3)14-8-9-15(20)16(21)10-14)19(11)27-28(25,26)18-7-5-4-6-17(18)22/h4-10,13H,1-3H3
InChIKeyRCMYIEKUCHGKOG-UHFFFAOYSA-N
XLogP5.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate (CID 21314302) is [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate is Cc1nn(C(C)c2ccc(Cl)c(Cl)c2)c(OS(=O)(=O)c2ccccc2F)c1C.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate?
The InChIKey is RCMYIEKUCHGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O3S/c1-11-12(2)23-24(13(3)14-8-9-15(20)16(21)10-14)19(11)27-28(25,26)18-7-5-4-6-17(18)22/h4-10,13H,1-3H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate?
[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate has a molecular weight of 443.33 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 2-fluorobenzenesulfonate is sourced from PubChem (CID 21314302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).