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

C24H25N3O4 — CID 24686327

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H25N3O4/c1-16-9-11-19(12-10-16)21(28)13-14-23(30)31-15-22(29)25-24-17(2)26-27(18(24)3)20-7-5-4-6-8-20/h4-12H,13-15H2,1-3H3,(H,25,29)
InChIKeyDJEVJIBPJPTYJA-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.94
Rot. Bonds8

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 24686327) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID24686327
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H25N3O4/c1-16-9-11-19(12-10-16)21(28)13-14-23(30)31-15-22(29)25-24-17(2)26-27(18(24)3)20-7-5-4-6-8-20/h4-12H,13-15H2,1-3H3,(H,25,29)
InChIKeyDJEVJIBPJPTYJA-UHFFFAOYSA-N
XLogP3.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 24686327) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is DJEVJIBPJPTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-9-11-19(12-10-16)21(28)13-14-23(30)31-15-22(29)25-24-17(2)26-27(18(24)3)20-7-5-4-6-8-20/h4-12H,13-15H2,1-3H3,(H,25,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 419.48 g/mol, XLogP of 3.94, 8 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] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 24686327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).