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

C25H22N4O5 — CID 27764247

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C25H22N4O5/c1-16-23(17(2)29(28-16)20-7-4-3-5-8-20)27-22(30)15-34-25(32)18-10-12-19(13-11-18)26-24(31)21-9-6-14-33-21/h3-14H,15H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyUOCJFVBVHIZNFF-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.13
Rot. Bonds7

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate (PubChem CID 27764247) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
PubChem CID27764247
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C25H22N4O5/c1-16-23(17(2)29(28-16)20-7-4-3-5-8-20)27-22(30)15-34-25(32)18-10-12-19(13-11-18)26-24(31)21-9-6-14-33-21/h3-14H,15H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyUOCJFVBVHIZNFF-UHFFFAOYSA-N
XLogP4.13
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate with MolForge

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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-formylbenzoate
CID 7669774
[2-(methylamino)-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909209
[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] 2-(furan-2-yl)acetate
CID 134405507
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909247
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764342
[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] (E)-3-(furan-2-yl)prop-2-enoate
CID 40577688
[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] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4856368
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate (CID 27764247) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate?
The InChIKey is UOCJFVBVHIZNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-23(17(2)29(28-16)20-7-4-3-5-8-20)27-22(30)15-34-25(32)18-10-12-19(13-11-18)26-24(31)21-9-6-14-33-21/h3-14H,15H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate has a molecular weight of 458.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 27764247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).