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

C25H22ClN3O4 — CID 31671650

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccc(-c4ccccc4Cl)o3)c2C)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-8-10-18(11-9-15)29-17(3)24(16(2)28-29)27-23(30)14-32-25(31)22-13-12-21(33-22)19-6-4-5-7-20(19)26/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyAIMALCQHPCFNRA-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.51
Rot. Bonds6

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

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate (PubChem CID 31671650) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
PubChem CID31671650
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccc(-c4ccccc4Cl)o3)c2C)cc1
InChIInChI=1S/C25H22ClN3O4/c1-15-8-10-18(11-9-15)29-17(3)24(16(2)28-29)27-23(30)14-32-25(31)22-13-12-21(33-22)19-6-4-5-7-20(19)26/h4-13H,14H2,1-3H3,(H,27,30)
InChIKeyAIMALCQHPCFNRA-UHFFFAOYSA-N
XLogP5.51
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643791
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[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] 3-amino-4-chlorobenzoate
CID 40553068
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-phenylphenyl)acetamide
CID 24659529
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
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-hydroxy-5-methylbenzoate
CID 7771092
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 29437322
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469323

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate (CID 31671650) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccc(-c4ccccc4Cl)o3)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
The InChIKey is AIMALCQHPCFNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-15-8-10-18(11-9-15)29-17(3)24(16(2)28-29)27-23(30)14-32-25(31)22-13-12-21(33-22)19-6-4-5-7-20(19)26/h4-13H,14H2,1-3H3,(H,27,30).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 5.51, 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-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 31671650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).