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

C18H16N4O4 — CID 1424745

IUPAC4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16N4O4/c1-12-17(18(24)21(20(12)2)14-6-4-3-5-7-14)19-11-13-8-9-16(23)15(10-13)22(25)26/h3-11,23H,1-2H3/b19-11+
InChIKeyIGPPWHKZNFBRQL-YBFXNURJSA-N
MW352.35 g/mol
LogP2.85
Rot. Bonds4

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

4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1424745) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1424745
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16N4O4/c1-12-17(18(24)21(20(12)2)14-6-4-3-5-7-14)19-11-13-8-9-16(23)15(10-13)22(25)26/h3-11,23H,1-2H3/b19-11+
InChIKeyIGPPWHKZNFBRQL-YBFXNURJSA-N
XLogP2.85
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1424745) is 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IGPPWHKZNFBRQL-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-17(18(24)21(20(12)2)14-6-4-3-5-7-14)19-11-13-8-9-16(23)15(10-13)22(25)26/h3-11,23H,1-2H3/b19-11+.
What are the key properties of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 352.35 g/mol, XLogP of 2.85, 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-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1424745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).