[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C24H20FN5O4 — CID 4317596

IUPAC[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H20FN5O4/c25-17-3-5-19(6-4-17)29-22(16-21(26-29)23-2-1-15-34-23)24(31)28-13-11-27(12-14-28)18-7-9-20(10-8-18)30(32)33/h1-10,15-16H,11-14H2
InChIKeyLZDWGQJASPYBQV-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.14
Rot. Bonds5

About [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4317596) has the molecular formula C24H20FN5O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID4317596
Molecular FormulaC24H20FN5O4
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H20FN5O4/c25-17-3-5-19(6-4-17)29-22(16-21(26-29)23-2-1-15-34-23)24(31)28-13-11-27(12-14-28)18-7-9-20(10-8-18)30(32)33/h1-10,15-16H,11-14H2
InChIKeyLZDWGQJASPYBQV-UHFFFAOYSA-N
XLogP4.14
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4317596) is [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccco2)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is LZDWGQJASPYBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4/c25-17-3-5-19(6-4-17)29-22(16-21(26-29)23-2-1-15-34-23)24(31)28-13-11-27(12-14-28)18-7-9-20(10-8-18)30(32)33/h1-10,15-16H,11-14H2.
What are the key properties of [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 461.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4317596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).