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

C20H27N3O3 — CID 7847954

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCC(C)C)c2C)cc1
InChIInChI=1S/C20H27N3O3/c1-13(2)6-11-19(25)26-12-18(24)21-20-15(4)22-23(16(20)5)17-9-7-14(3)8-10-17/h7-10,13H,6,11-12H2,1-5H3,(H,21,24)
InChIKeyXDZFESFHBMHEDM-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.72
Rot. Bonds7

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

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate (PubChem CID 7847954) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
PubChem CID7847954
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCC(C)C)c2C)cc1
InChIInChI=1S/C20H27N3O3/c1-13(2)6-11-19(25)26-12-18(24)21-20-15(4)22-23(16(20)5)17-9-7-14(3)8-10-17/h7-10,13H,6,11-12H2,1-5H3,(H,21,24)
InChIKeyXDZFESFHBMHEDM-UHFFFAOYSA-N
XLogP3.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate with MolForge

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Related Compounds

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841671
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 42981078
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816700
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135
trans-[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776608
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-phenoxyacetamide
CID 42989450
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913907

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate (CID 7847954) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCC(C)C)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate?
The InChIKey is XDZFESFHBMHEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13(2)6-11-19(25)26-12-18(24)21-20-15(4)22-23(16(20)5)17-9-7-14(3)8-10-17/h7-10,13H,6,11-12H2,1-5H3,(H,21,24).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate has a molecular weight of 357.45 g/mol, XLogP of 3.72, 7 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] 4-methylpentanoate is sourced from PubChem (CID 7847954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).