5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride

C24H29ClFN5O3 — CID 24844350

IUPAC5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride
SMILESCCc1cc(=O)n(CCCN2CCN(c3ccc(F)cc3)CC2)n1-c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C24H28FN5O3.ClH/c1-2-20-18-24(31)28(29(20)22-8-10-23(11-9-22)30(32)33)13-3-12-26-14-16-27(17-15-26)21-6-4-19(25)5-7-21;/h4-11,18H,2-3,12-17H2,1H3;1H
InChIKeyZVWJWXOADYSZFA-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.88
Rot. Bonds8

About 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride

5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride (PubChem CID 24844350) has the molecular formula C24H29ClFN5O3 and a molecular weight of 489.98 g/mol. Its IUPAC name is 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride
PubChem CID24844350
Molecular FormulaC24H29ClFN5O3
Molecular Weight489.98 g/mol
Exact Mass489.19
IUPAC Name5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride
SMILESCCc1cc(=O)n(CCCN2CCN(c3ccc(F)cc3)CC2)n1-c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C24H28FN5O3.ClH/c1-2-20-18-24(31)28(29(20)22-8-10-23(11-9-22)30(32)33)13-3-12-26-14-16-27(17-15-26)21-6-4-19(25)5-7-21;/h4-11,18H,2-3,12-17H2,1H3;1H
InChIKeyZVWJWXOADYSZFA-UHFFFAOYSA-N
XLogP3.88
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.88
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

2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride
CID 158696119
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
[2,6-difluoro-4-(4-hexylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069122
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid
CID 158412832
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride?
The IUPAC name of 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride (CID 24844350) is 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride.
What is the SMILES notation for 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride?
The canonical SMILES for 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride is CCc1cc(=O)n(CCCN2CCN(c3ccc(F)cc3)CC2)n1-c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride?
The InChIKey is ZVWJWXOADYSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3.ClH/c1-2-20-18-24(31)28(29(20)22-8-10-23(11-9-22)30(32)33)13-3-12-26-14-16-27(17-15-26)21-6-4-19(25)5-7-21;/h4-11,18H,2-3,12-17H2,1H3;1H.
What are the key properties of 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride?
5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride has a molecular weight of 489.98 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one;hydrochloride is sourced from PubChem (CID 24844350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).