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

C14H15N3O3 — CID 653594

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccn(C)n2)cc1
InChIInChI=1S/C14H15N3O3/c1-10-3-5-11(6-4-10)15-13(18)9-20-14(19)12-7-8-17(2)16-12/h3-8H,9H2,1-2H3,(H,15,18)
InChIKeyMGBWYCOQZVMHRK-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.52
Rot. Bonds4

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

[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (PubChem CID 653594) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
PubChem CID653594
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccn(C)n2)cc1
InChIInChI=1S/C14H15N3O3/c1-10-3-5-11(6-4-10)15-13(18)9-20-14(19)12-7-8-17(2)16-12/h3-8H,9H2,1-2H3,(H,15,18)
InChIKeyMGBWYCOQZVMHRK-UHFFFAOYSA-N
XLogP1.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate
CID 175789091
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736530
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775959
[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 55442752
2-[(E)-[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxy-N-(4-methylphenyl)acetamide
CID 60524992
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414010
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate (CID 653594) is [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccn(C)n2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
The InChIKey is MGBWYCOQZVMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-3-5-11(6-4-10)15-13(18)9-20-14(19)12-7-8-17(2)16-12/h3-8H,9H2,1-2H3,(H,15,18).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.52, 4 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] 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 653594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).