1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide

C20H17FN4O4 — CID 135521484

IUPAC1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4/c1-12-9-17(13(2)24(12)16-6-4-15(21)5-7-16)20(27)23-22-11-14-3-8-19(26)18(10-14)25(28)29/h3-11,26H,1-2H3,(H,23,27)/b22-11+
InChIKeyDKBLAWHWZYZHCD-SSDVNMTOSA-N
MW396.38 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide

1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 135521484) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID135521484
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4/c1-12-9-17(13(2)24(12)16-6-4-15(21)5-7-16)20(27)23-22-11-14-3-8-19(26)18(10-14)25(28)29/h3-11,26H,1-2H3,(H,23,27)/b22-11+
InChIKeyDKBLAWHWZYZHCD-SSDVNMTOSA-N
XLogP3.61
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide (CID 135521484) is 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is DKBLAWHWZYZHCD-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-12-9-17(13(2)24(12)16-6-4-15(21)5-7-16)20(27)23-22-11-14-3-8-19(26)18(10-14)25(28)29/h3-11,26H,1-2H3,(H,23,27)/b22-11+.
What are the key properties of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 135521484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).