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

C21H20ClN3O3 — CID 7838546

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C21H20ClN3O3/c1-13-7-9-18(10-8-13)25-15(3)20(14(2)24-25)23-19(26)12-28-21(27)16-5-4-6-17(22)11-16/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyVDRBPDCQEAGRHF-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.25
Rot. Bonds5

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

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 7838546) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID7838546
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C21H20ClN3O3/c1-13-7-9-18(10-8-13)25-15(3)20(14(2)24-25)23-19(26)12-28-21(27)16-5-4-6-17(22)11-16/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyVDRBPDCQEAGRHF-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate (CID 7838546) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3cccc(Cl)c3)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is VDRBPDCQEAGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-7-9-18(10-8-13)25-15(3)20(14(2)24-25)23-19(26)12-28-21(27)16-5-4-6-17(22)11-16/h4-11H,12H2,1-3H3,(H,23,26).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 397.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-chlorobenzoate is sourced from PubChem (CID 7838546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).