(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C21H17F5N4O3 — CID 126035944

IUPAC(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C
InChIInChI=1S/C21H17F5N4O3/c1-4-28(5-2)14-7-6-12(30(32)33)8-11(14)9-13-10(3)27-29(21(13)31)20-18(25)16(23)15(22)17(24)19(20)26/h6-9H,4-5H2,1-3H3/b13-9+
InChIKeyAMBIIAVXAFHLMK-UKTHLTGXSA-N
MW468.38 g/mol
LogP4.94
Rot. Bonds6

About (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126035944) has the molecular formula C21H17F5N4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
PubChem CID126035944
Molecular FormulaC21H17F5N4O3
Molecular Weight468.38 g/mol
Exact Mass468.12
IUPAC Name(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C
InChIInChI=1S/C21H17F5N4O3/c1-4-28(5-2)14-7-6-12(30(32)33)8-11(14)9-13-10(3)27-29(21(13)31)20-18(25)16(23)15(22)17(24)19(20)26/h6-9H,4-5H2,1-3H3/b13-9+
InChIKeyAMBIIAVXAFHLMK-UKTHLTGXSA-N
XLogP4.94
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126056677
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044539
(4Z)-4-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174153
(4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126038969
(4E)-4-[(2,4-diethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044161
2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
CID 3656031
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044957
4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2911021
(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044995
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 126040978

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126035944) is (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C.
What is the InChIKey of (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The InChIKey is AMBIIAVXAFHLMK-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H17F5N4O3/c1-4-28(5-2)14-7-6-12(30(32)33)8-11(14)9-13-10(3)27-29(21(13)31)20-18(25)16(23)15(22)17(24)19(20)26/h6-9H,4-5H2,1-3H3/b13-9+.
What are the key properties of (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 468.38 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126035944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).