1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one

C22H18N4O4 — CID 1132261

IUPAC1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H18N4O4/c1-15-21(22(27)25(24(15)2)17-8-4-3-5-9-17)23-14-19-11-12-20(30-19)16-7-6-10-18(13-16)26(28)29/h3-14H,1-2H3/b23-14+
InChIKeyNGYMQEBAEISFPJ-OEAKJJBVSA-N
MW402.41 g/mol
LogP4.40
Rot. Bonds5

About 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 1132261) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
PubChem CID1132261
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H18N4O4/c1-15-21(22(27)25(24(15)2)17-8-4-3-5-9-17)23-14-19-11-12-20(30-19)16-7-6-10-18(13-16)26(28)29/h3-14H,1-2H3/b23-14+
InChIKeyNGYMQEBAEISFPJ-OEAKJJBVSA-N
XLogP4.40
TPSA95.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one (CID 1132261) is 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is NGYMQEBAEISFPJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-15-21(22(27)25(24(15)2)17-8-4-3-5-9-17)23-14-19-11-12-20(30-19)16-7-6-10-18(13-16)26(28)29/h3-14H,1-2H3/b23-14+.
What are the key properties of 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 402.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 1132261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).