[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate

C19H16ClN3O4 — CID 2110947

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)cc2O)cc1
InChIInChI=1S/C19H16ClN3O4/c1-12-2-6-14(7-3-12)21-17(25)11-27-19(26)18-16(24)10-23(22-18)15-8-4-13(20)5-9-15/h2-10,24H,11H2,1H3,(H,21,25)
InChIKeyUQAZVJLSISHOQK-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.34
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 2110947) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate
PubChem CID2110947
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)cc2O)cc1
InChIInChI=1S/C19H16ClN3O4/c1-12-2-6-14(7-3-12)21-17(25)11-27-19(26)18-16(24)10-23(22-18)15-8-4-13(20)5-9-15/h2-10,24H,11H2,1H3,(H,21,25)
InChIKeyUQAZVJLSISHOQK-UHFFFAOYSA-N
XLogP3.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate (CID 2110947) is [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)cc2O)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is UQAZVJLSISHOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-12-2-6-14(7-3-12)21-17(25)11-27-19(26)18-16(24)10-23(22-18)15-8-4-13(20)5-9-15/h2-10,24H,11H2,1H3,(H,21,25).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 385.81 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 2110947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).