[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate

C26H20ClN3O6 — CID 6154169

IUPAC[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C26H20ClN3O6/c1-3-35-24-15-17(8-13-23(24)36-26(32)20-6-4-5-7-22(20)27)14-21-16(2)28-29(25(21)31)18-9-11-19(12-10-18)30(33)34/h4-15H,3H2,1-2H3/b21-14+
InChIKeyOFADVPRZCQDOSG-KGENOOAVSA-N
MW505.91 g/mol
LogP5.67
Rot. Bonds7

About [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate

[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6154169) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID6154169
Molecular FormulaC26H20ClN3O6
Molecular Weight505.91 g/mol
Exact Mass505.10
IUPAC Name[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C26H20ClN3O6/c1-3-35-24-15-17(8-13-23(24)36-26(32)20-6-4-5-7-22(20)27)14-21-16(2)28-29(25(21)31)18-9-11-19(12-10-18)30(33)34/h4-15H,3H2,1-2H3/b21-14+
InChIKeyOFADVPRZCQDOSG-KGENOOAVSA-N
XLogP5.67
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.91
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
[4-[(E)-[1-(4-carbamoylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 1291283
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (CID 6154169) is [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is CCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is OFADVPRZCQDOSG-KGENOOAVSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c1-3-35-24-15-17(8-13-23(24)36-26(32)20-6-4-5-7-22(20)27)14-21-16(2)28-29(25(21)31)18-9-11-19(12-10-18)30(33)34/h4-15H,3H2,1-2H3/b21-14+.
What are the key properties of [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate?
[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 505.91 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6154169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).