[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

C21H18ClN3O4 — CID 41161348

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n(C)n1
InChIInChI=1S/C21H18ClN3O4/c1-13-11-18(25(2)24-13)23-19(26)12-29-21(28)17-6-4-3-5-16(17)20(27)14-7-9-15(22)10-8-14/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyFRNCKTPIBKHDRH-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.41
Rot. Bonds6

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 41161348) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID41161348
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n(C)n1
InChIInChI=1S/C21H18ClN3O4/c1-13-11-18(25(2)24-13)23-19(26)12-29-21(28)17-6-4-3-5-16(17)20(27)14-7-9-15(22)10-8-14/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyFRNCKTPIBKHDRH-UHFFFAOYSA-N
XLogP3.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate with MolForge

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Related Compounds

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7797570
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2,5-dichlorothiophene-3-carboxylate
CID 41460115
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55464340
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2335269
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55480914
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630625
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23791370
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23799819
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 16522828
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55468619
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630638
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18127908

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 41161348) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is FRNCKTPIBKHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-11-18(25(2)24-13)23-19(26)12-29-21(28)17-6-4-3-5-16(17)20(27)14-7-9-15(22)10-8-14/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 411.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 41161348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).