1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine

C15H17ClFN5O4S — CID 55832766

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
SMILESCc1nn(C)c(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClFN5O4S/c1-10-14(22(23)24)15(19(2)18-10)20-5-7-21(8-6-20)27(25,26)11-3-4-13(17)12(16)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyIHJFYIOARGWNCW-UHFFFAOYSA-N
MW417.85 g/mol
LogP1.94
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine

1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine (PubChem CID 55832766) has the molecular formula C15H17ClFN5O4S and a molecular weight of 417.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
PubChem CID55832766
Molecular FormulaC15H17ClFN5O4S
Molecular Weight417.85 g/mol
Exact Mass417.07
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
SMILESCc1nn(C)c(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClFN5O4S/c1-10-14(22(23)24)15(19(2)18-10)20-5-7-21(8-6-20)27(25,26)11-3-4-13(17)12(16)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyIHJFYIOARGWNCW-UHFFFAOYSA-N
XLogP1.94
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine
CID 78833769
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 23762678
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
CID 133416420
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133358370
5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99817449

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine (CID 55832766) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine is Cc1nn(C)c(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The InChIKey is IHJFYIOARGWNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O4S/c1-10-14(22(23)24)15(19(2)18-10)20-5-7-21(8-6-20)27(25,26)11-3-4-13(17)12(16)9-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine has a molecular weight of 417.85 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine is sourced from PubChem (CID 55832766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).