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

C19H18N4O5 — CID 135823384

IUPAC4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O
InChIInChI=1S/C19H18N4O5/c1-12-17(19(25)22(21(12)2)14-7-5-4-6-8-14)20-11-13-9-15(23(26)27)10-16(28-3)18(13)24/h4-11,24H,1-3H3/b20-11+
InChIKeyGMTNWKLDRHKAJC-RGVLZGJSSA-N
MW382.38 g/mol
LogP2.86
Rot. Bonds5

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

4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 135823384) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID135823384
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O
InChIInChI=1S/C19H18N4O5/c1-12-17(19(25)22(21(12)2)14-7-5-4-6-8-14)20-11-13-9-15(23(26)27)10-16(28-3)18(13)24/h4-11,24H,1-3H3/b20-11+
InChIKeyGMTNWKLDRHKAJC-RGVLZGJSSA-N
XLogP2.86
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750
4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 40533171
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4095173
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,6-dimethylphenol
CID 3664795

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 135823384) is 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1cc([N+](=O)[O-])cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is GMTNWKLDRHKAJC-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-12-17(19(25)22(21(12)2)14-7-5-4-6-8-14)20-11-13-9-15(23(26)27)10-16(28-3)18(13)24/h4-11,24H,1-3H3/b20-11+.
What are the key properties of 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 382.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135823384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).