[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C21H21ClN4O3 — CID 40553068

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccc(Cl)c(N)c3)c2C)cc1
InChIInChI=1S/C21H21ClN4O3/c1-12-4-7-16(8-5-12)26-14(3)20(13(2)25-26)24-19(27)11-29-21(28)15-6-9-17(22)18(23)10-15/h4-10H,11,23H2,1-3H3,(H,24,27)
InChIKeySVTULFFTNKOBHV-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.83
Rot. Bonds5

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 40553068) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID40553068
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccc(Cl)c(N)c3)c2C)cc1
InChIInChI=1S/C21H21ClN4O3/c1-12-4-7-16(8-5-12)26-14(3)20(13(2)25-26)24-19(27)11-29-21(28)15-6-9-17(22)18(23)10-15/h4-10H,11,23H2,1-3H3,(H,24,27)
InChIKeySVTULFFTNKOBHV-UHFFFAOYSA-N
XLogP3.83
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 29437322
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8820955
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 31671650
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469323
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643791
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 40553068) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccc(Cl)c(N)c3)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is SVTULFFTNKOBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12-4-7-16(8-5-12)26-14(3)20(13(2)25-26)24-19(27)11-29-21(28)15-6-9-17(22)18(23)10-15/h4-10H,11,23H2,1-3H3,(H,24,27).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 412.88 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 40553068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).