[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate

C20H19ClN4O3 — CID 9485546

IUPAC[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C20H19ClN4O3/c1-12-3-6-15(7-4-12)25-18(9-13(2)24-25)23-19(26)11-28-20(27)16-8-5-14(21)10-17(16)22/h3-10H,11,22H2,1-2H3,(H,23,26)
InChIKeyNUNOWBJDRLHAGM-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.52
Rot. Bonds5

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

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 9485546) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID9485546
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C20H19ClN4O3/c1-12-3-6-15(7-4-12)25-18(9-13(2)24-25)23-19(26)11-28-20(27)16-8-5-14(21)10-17(16)22/h3-10H,11,22H2,1-2H3,(H,23,26)
InChIKeyNUNOWBJDRLHAGM-UHFFFAOYSA-N
XLogP3.52
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.52
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-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970020
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 29405482
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197266
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718513
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55999227
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9487657
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 41162093

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 9485546) is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate is Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is NUNOWBJDRLHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-3-6-15(7-4-12)25-18(9-13(2)24-25)23-19(26)11-28-20(27)16-8-5-14(21)10-17(16)22/h3-10H,11,22H2,1-2H3,(H,23,26).
What are the key properties of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 398.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 9485546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).