1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

C19H21ClFN3O5 — CID 11750651

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN3O5.ClH/c20-14-1-3-15(4-2-14)22-9-7-21(8-10-22)6-5-17(24)13-11-16(23(27)28)19(26)18(25)12-13;/h1-4,11-12,25-26H,5-10H2;1H
InChIKeyDURKATDEARZDBW-UHFFFAOYSA-N
MW425.84 g/mol
LogP2.96
Rot. Bonds6

About 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 11750651) has the molecular formula C19H21ClFN3O5 and a molecular weight of 425.84 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID11750651
Molecular FormulaC19H21ClFN3O5
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN3O5.ClH/c20-14-1-3-15(4-2-14)22-9-7-21(8-10-22)6-5-17(24)13-11-16(23(27)28)19(26)18(25)12-13;/h1-4,11-12,25-26H,5-10H2;1H
InChIKeyDURKATDEARZDBW-UHFFFAOYSA-N
XLogP2.96
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 11373271
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11419230
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 10186263
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
CID 173252703
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one
CID 10122320
3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
CID 82136481
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019628
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 166519389
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 11750651) is 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is DURKATDEARZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5.ClH/c20-14-1-3-15(4-2-14)22-9-7-21(8-10-22)6-5-17(24)13-11-16(23(27)28)19(26)18(25)12-13;/h1-4,11-12,25-26H,5-10H2;1H.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 425.84 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 11750651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).