4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C17H14N4O4 — CID 3112360

IUPAC4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H14N4O4/c1-11-14(17(23)20(19-11)12-5-3-2-4-6-12)10-18-15-9-13(21(24)25)7-8-16(15)22/h2-10,19,22H,1H3/b18-10+
InChIKeyDOJUCWUTYHRETB-VCHYOVAHSA-N
MW338.32 g/mol
LogP2.84
Rot. Bonds4

About 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3112360) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3112360
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H14N4O4/c1-11-14(17(23)20(19-11)12-5-3-2-4-6-12)10-18-15-9-13(21(24)25)7-8-16(15)22/h2-10,19,22H,1H3/b18-10+
InChIKeyDOJUCWUTYHRETB-VCHYOVAHSA-N
XLogP2.84
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3112360) is 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DOJUCWUTYHRETB-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-14(17(23)20(19-11)12-5-3-2-4-6-12)10-18-15-9-13(21(24)25)7-8-16(15)22/h2-10,19,22H,1H3/b18-10+.
What are the key properties of 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 338.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3112360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).