(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one

C20H19N3O5 — CID 66559752

IUPAC(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
SMILESCCOc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C)cc1OC
InChIInChI=1S/C20H19N3O5/c1-4-28-18-9-8-14(11-19(18)27-3)10-17-13(2)21-22(20(17)24)15-6-5-7-16(12-15)23(25)26/h5-12H,4H2,1-3H3/b17-10-
InChIKeyZCWBLYMFLSTEPF-YVLHZVERSA-N
MW381.39 g/mol
LogP3.81
Rot. Bonds6

About (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one

(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one (PubChem CID 66559752) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
PubChem CID66559752
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
SMILESCCOc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C)cc1OC
InChIInChI=1S/C20H19N3O5/c1-4-28-18-9-8-14(11-19(18)27-3)10-17-13(2)21-22(20(17)24)15-6-5-7-16(12-15)23(25)26/h5-12H,4H2,1-3H3/b17-10-
InChIKeyZCWBLYMFLSTEPF-YVLHZVERSA-N
XLogP3.81
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrazol-3-one
CID 7298259
[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 6154169
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one (CID 66559752) is (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one is CCOc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C)cc1OC.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one?
The InChIKey is ZCWBLYMFLSTEPF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-4-28-18-9-8-14(11-19(18)27-3)10-17-13(2)21-22(20(17)24)15-6-5-7-16(12-15)23(25)26/h5-12H,4H2,1-3H3/b17-10-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one?
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one has a molecular weight of 381.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 66559752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).