[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

C21H20ClN3O4 — CID 7235654

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H20ClN3O4/c1-13-20(14(2)25(24-13)16-7-5-4-6-8-16)23-19(26)12-29-21(27)17-11-15(22)9-10-18(17)28-3/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyWMFRGQDSNPNRIJ-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.95
Rot. Bonds6

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 7235654) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID7235654
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H20ClN3O4/c1-13-20(14(2)25(24-13)16-7-5-4-6-8-16)23-19(26)12-29-21(27)17-11-15(22)9-10-18(17)28-3/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyWMFRGQDSNPNRIJ-UHFFFAOYSA-N
XLogP3.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-chloro-2-methoxybenzoate
CID 7715367
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 30062265
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] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517131
[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-(5-chloro-2-methylindol-1-yl)acetate
CID 134405616
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789357
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 7235654) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is WMFRGQDSNPNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13-20(14(2)25(24-13)16-7-5-4-6-8-16)23-19(26)12-29-21(27)17-11-15(22)9-10-18(17)28-3/h4-11H,12H2,1-3H3,(H,23,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 413.86 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7235654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).