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

C21H19N3O4 — CID 7669774

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C21H19N3O4/c1-14-20(15(2)24(23-14)18-6-4-3-5-7-18)22-19(26)13-28-21(27)17-10-8-16(12-25)9-11-17/h3-12H,13H2,1-2H3,(H,22,26)
InChIKeyFHILWPXEMWZSIK-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.10
Rot. Bonds6

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 7669774) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID7669774
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C21H19N3O4/c1-14-20(15(2)24(23-14)18-6-4-3-5-7-18)22-19(26)13-28-21(27)17-10-8-16(12-25)9-11-17/h3-12H,13H2,1-2H3,(H,22,26)
InChIKeyFHILWPXEMWZSIK-UHFFFAOYSA-N
XLogP3.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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-(difluoromethoxy)benzoate
CID 7234311
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4856368
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2662471
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764247
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850398
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate (CID 7669774) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is FHILWPXEMWZSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-20(15(2)24(23-14)18-6-4-3-5-7-18)22-19(26)13-28-21(27)17-10-8-16(12-25)9-11-17/h3-12H,13H2,1-2H3,(H,22,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 377.40 g/mol, XLogP of 3.10, 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] 4-formylbenzoate is sourced from PubChem (CID 7669774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).