2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C21H20ClN3O3 — CID 1219874

IUPAC2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1
InChIInChI=1S/C21H20ClN3O3/c1-4-24(3)15-7-5-14(6-8-15)11-17-13(2)23-25(20(17)26)16-9-10-19(22)18(12-16)21(27)28/h5-12H,4H2,1-3H3,(H,27,28)/b17-11+
InChIKeyXGSOGDYXRKTESF-GZTJUZNOSA-N
MW397.86 g/mol
LogP4.30
Rot. Bonds5

About 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 1219874) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID1219874
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1
InChIInChI=1S/C21H20ClN3O3/c1-4-24(3)15-7-5-14(6-8-15)11-17-13(2)23-25(20(17)26)16-9-10-19(22)18(12-16)21(27)28/h5-12H,4H2,1-3H3,(H,27,28)/b17-11+
InChIKeyXGSOGDYXRKTESF-GZTJUZNOSA-N
XLogP4.30
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 1219874) is 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1.
What is the InChIKey of 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is XGSOGDYXRKTESF-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-4-24(3)15-7-5-14(6-8-15)11-17-13(2)23-25(20(17)26)16-9-10-19(22)18(12-16)21(27)28/h5-12H,4H2,1-3H3,(H,27,28)/b17-11+.
What are the key properties of 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 397.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1219874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).