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

C18H15IN4O4 — CID 1042071

IUPAC4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc(I)c(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15IN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-10-12-8-14(19)17(24)15(9-12)23(26)27/h3-10,24H,1-2H3/b20-10+
InChIKeyZKQJOXWIXQZOAQ-KEBDBYFISA-N
MW478.25 g/mol
LogP3.45
Rot. Bonds4

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

4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1042071) has the molecular formula C18H15IN4O4 and a molecular weight of 478.25 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1042071
Molecular FormulaC18H15IN4O4
Molecular Weight478.25 g/mol
Exact Mass478.01
IUPAC Name4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc(I)c(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15IN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-10-12-8-14(19)17(24)15(9-12)23(26)27/h3-10,24H,1-2H3/b20-10+
InChIKeyZKQJOXWIXQZOAQ-KEBDBYFISA-N
XLogP3.45
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1042071) is 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cc(I)c(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZKQJOXWIXQZOAQ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15IN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-10-12-8-14(19)17(24)15(9-12)23(26)27/h3-10,24H,1-2H3/b20-10+.
What are the key properties of 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 478.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1042071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).