2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one

C21H20Cl2N4O3 — CID 3656031

IUPAC2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20Cl2N4O3/c1-4-25(5-2)19-9-6-14(11-20(19)27(29)30)10-16-13(3)24-26(21(16)28)15-7-8-17(22)18(23)12-15/h6-12H,4-5H2,1-3H3
InChIKeyLEVAFKURWQIKSD-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.55
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one

2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 3656031) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID3656031
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20Cl2N4O3/c1-4-25(5-2)19-9-6-14(11-20(19)27(29)30)10-16-13(3)24-26(21(16)28)15-7-8-17(22)18(23)12-15/h6-12H,4-5H2,1-3H3
InChIKeyLEVAFKURWQIKSD-UHFFFAOYSA-N
XLogP5.55
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2911021
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 135475158
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1219874
3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729
[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one (CID 3656031) is 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is LEVAFKURWQIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-4-25(5-2)19-9-6-14(11-20(19)27(29)30)10-16-13(3)24-26(21(16)28)15-7-8-17(22)18(23)12-15/h6-12H,4-5H2,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one?
2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 447.32 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 3656031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).