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

C21H21N3O3 — CID 4855942

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21N3O3/c1-14-9-11-17(12-10-14)22-19(25)13-27-21(26)20-15(2)23-24(16(20)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyQNXJUSXNGGLEFE-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.59
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4855942) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4855942
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21N3O3/c1-14-9-11-17(12-10-14)22-19(25)13-27-21(26)20-15(2)23-24(16(20)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyQNXJUSXNGGLEFE-UHFFFAOYSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4855942) is [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is QNXJUSXNGGLEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-9-11-17(12-10-14)22-19(25)13-27-21(26)20-15(2)23-24(16(20)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4855942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).