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

C14H15N3O3 — CID 646602

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1
InChIInChI=1S/C14H15N3O3/c1-10-3-5-11(6-4-10)16-13(18)9-20-14(19)12-7-8-15-17(12)2/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyIZQBWPBFAKGQEE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.52
Rot. Bonds4

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

[2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate (PubChem CID 646602) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate
PubChem CID646602
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1
InChIInChI=1S/C14H15N3O3/c1-10-3-5-11(6-4-10)16-13(18)9-20-14(19)12-7-8-15-17(12)2/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyIZQBWPBFAKGQEE-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate (CID 646602) is [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate?
The InChIKey is IZQBWPBFAKGQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10-3-5-11(6-4-10)16-13(18)9-20-14(19)12-7-8-15-17(12)2/h3-8H,9H2,1-2H3,(H,16,18).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-methylpyrazole-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2-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] 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 646602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).