(4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone

C21H19FN4O3 — CID 2809890

IUPAC(4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1
InChIInChI=1S/C21H19FN4O3/c22-17-5-3-16(4-6-17)21(27)25-13-11-24(12-14-25)19-8-7-18(26(28)29)15-20(19)23-9-1-2-10-23/h1-10,15H,11-14H2
InChIKeyCMZXLBSXKSOFGY-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.49
Rot. Bonds4

About (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone

(4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 2809890) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID2809890
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name(4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1
InChIInChI=1S/C21H19FN4O3/c22-17-5-3-16(4-6-17)21(27)25-13-11-24(12-14-25)19-8-7-18(26(28)29)15-20(19)23-9-1-2-10-23/h1-10,15H,11-14H2
InChIKeyCMZXLBSXKSOFGY-UHFFFAOYSA-N
XLogP3.49
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone (CID 2809890) is (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is CMZXLBSXKSOFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-17-5-3-16(4-6-17)21(27)25-13-11-24(12-14-25)19-8-7-18(26(28)29)15-20(19)23-9-1-2-10-23/h1-10,15H,11-14H2.
What are the key properties of (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 394.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(4-nitro-2-pyrrol-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2809890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).