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

C28H25N3O4 — CID 2662355

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H25N3O4/c1-18-13-15-21(16-14-18)27(33)23-11-7-8-12-24(23)28(34)35-17-25(32)29-26-19(2)30-31(20(26)3)22-9-5-4-6-10-22/h4-16H,17H2,1-3H3,(H,29,32)
InChIKeyJHHNDMMRLWAGFO-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.82
Rot. Bonds7

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 2662355) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID2662355
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H25N3O4/c1-18-13-15-21(16-14-18)27(33)23-11-7-8-12-24(23)28(34)35-17-25(32)29-26-19(2)30-31(20(26)3)22-9-5-4-6-10-22/h4-16H,17H2,1-3H3,(H,29,32)
InChIKeyJHHNDMMRLWAGFO-UHFFFAOYSA-N
XLogP4.82
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
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] 4-formylbenzoate
CID 7669774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234311
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-phenoxyacetamide
CID 42989450
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2662471
[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] 3-acetamidobenzoate
CID 8820955
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 40553068

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 2662355) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=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] 2-(4-methylbenzoyl)benzoate?
The InChIKey is JHHNDMMRLWAGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-18-13-15-21(16-14-18)27(33)23-11-7-8-12-24(23)28(34)35-17-25(32)29-26-19(2)30-31(20(26)3)22-9-5-4-6-10-22/h4-16H,17H2,1-3H3,(H,29,32).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 467.53 g/mol, XLogP of 4.82, 7 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] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 2662355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).