[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H21N3O4 — CID 2667714

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H21N3O4/c1-14-20(15(2)24(23-14)16-9-5-4-6-10-16)21(26)28-13-19(25)22-17-11-7-8-12-18(17)27-3/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyYPFHVROWUNJQBB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.29
Rot. Bonds6

About [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2667714) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2667714
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H21N3O4/c1-14-20(15(2)24(23-14)16-9-5-4-6-10-16)21(26)28-13-19(25)22-17-11-7-8-12-18(17)27-3/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyYPFHVROWUNJQBB-UHFFFAOYSA-N
XLogP3.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2667714) is [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is COc1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is YPFHVROWUNJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-20(15(2)24(23-14)16-9-5-4-6-10-16)21(26)28-13-19(25)22-17-11-7-8-12-18(17)27-3/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2667714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).