1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride

C15H19ClFN5O4S — CID 120764493

IUPAC1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c([N+](=O)[O-])n1.Cl
InChIInChI=1S/C15H18FN5O4S.ClH/c1-2-19-10-14(15(18-19)21(22)23)26(24,25)20-7-6-17-9-13(20)11-4-3-5-12(16)8-11;/h3-5,8,10,13,17H,2,6-7,9H2,1H3;1H
InChIKeyVXKOQFVCXDWXKC-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.71
Rot. Bonds5

About 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride

1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride (PubChem CID 120764493) has the molecular formula C15H19ClFN5O4S and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
PubChem CID120764493
Molecular FormulaC15H19ClFN5O4S
Molecular Weight419.87 g/mol
Exact Mass419.08
IUPAC Name1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c([N+](=O)[O-])n1.Cl
InChIInChI=1S/C15H18FN5O4S.ClH/c1-2-19-10-14(15(18-19)21(22)23)26(24,25)20-7-6-17-9-13(20)11-4-3-5-12(16)8-11;/h3-5,8,10,13,17H,2,6-7,9H2,1H3;1H
InChIKeyVXKOQFVCXDWXKC-UHFFFAOYSA-N
XLogP1.71
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764720
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764483
2-(3-fluorophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 120764443
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-N,N-dimethylaniline;hydrochloride
CID 120764419
2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-1,3-thiazole;hydrochloride
CID 120764447
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride (CID 120764493) is 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride is CCn1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c([N+](=O)[O-])n1.Cl.
What is the InChIKey of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
The InChIKey is VXKOQFVCXDWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O4S.ClH/c1-2-19-10-14(15(18-19)21(22)23)26(24,25)20-7-6-17-9-13(20)11-4-3-5-12(16)8-11;/h3-5,8,10,13,17H,2,6-7,9H2,1H3;1H.
What are the key properties of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride?
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride has a molecular weight of 419.87 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 120764493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).