ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C23H21ClF3N3O3 — CID 3486875

IUPACethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3ccc(N(C)CCCl)cc3)C2=O)cc1
InChIInChI=1S/C23H21ClF3N3O3/c1-3-33-22(32)16-6-10-18(11-7-16)30-21(31)19(20(28-30)23(25,26)27)14-15-4-8-17(9-5-15)29(2)13-12-24/h4-11,14H,3,12-13H2,1-2H3
InChIKeySZBWEDUATZANLC-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.89
Rot. Bonds7

About ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 3486875) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID3486875
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Nameethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3ccc(N(C)CCCl)cc3)C2=O)cc1
InChIInChI=1S/C23H21ClF3N3O3/c1-3-33-22(32)16-6-10-18(11-7-16)30-21(31)19(20(28-30)23(25,26)27)14-15-4-8-17(9-5-15)29(2)13-12-24/h4-11,14H,3,12-13H2,1-2H3
InChIKeySZBWEDUATZANLC-UHFFFAOYSA-N
XLogP4.89
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.89
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
ethyl 4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 135601228
ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 4260772
4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 3640642
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1047650
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
[2-methoxy-4-[[5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]phenyl] propanoate
CID 3381174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 3486875) is ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3ccc(N(C)CCCl)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is SZBWEDUATZANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-3-33-22(32)16-6-10-18(11-7-16)30-21(31)19(20(28-30)23(25,26)27)14-15-4-8-17(9-5-15)29(2)13-12-24/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 479.89 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 3486875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).