1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine

C17H21Cl3N4O2S — CID 22208487

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)c(C)n1
InChIInChI=1S/C17H21Cl3N4O2S/c1-3-23-11-13(12(2)21-23)10-22-4-6-24(7-5-22)27(25,26)17-9-15(19)14(18)8-16(17)20/h8-9,11H,3-7,10H2,1-2H3
InChIKeyWUGSUAADGXANKS-UHFFFAOYSA-N
MW451.81 g/mol
LogP3.68
Rot. Bonds5

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine (PubChem CID 22208487) has the molecular formula C17H21Cl3N4O2S and a molecular weight of 451.81 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
PubChem CID22208487
Molecular FormulaC17H21Cl3N4O2S
Molecular Weight451.81 g/mol
Exact Mass450.05
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)c(C)n1
InChIInChI=1S/C17H21Cl3N4O2S/c1-3-23-11-13(12(2)21-23)10-22-4-6-24(7-5-22)27(25,26)17-9-15(19)14(18)8-16(17)20/h8-9,11H,3-7,10H2,1-2H3
InChIKeyWUGSUAADGXANKS-UHFFFAOYSA-N
XLogP3.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine (CID 22208487) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine is CCn1cc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
The InChIKey is WUGSUAADGXANKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N4O2S/c1-3-23-11-13(12(2)21-23)10-22-4-6-24(7-5-22)27(25,26)17-9-15(19)14(18)8-16(17)20/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine has a molecular weight of 451.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 22208487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).