[2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C19H17N3O3 — CID 2427703

IUPAC[2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C19H17N3O3/c1-20-18(23)13-25-19(24)17-12-16(14-8-4-2-5-9-14)21-22(17)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,20,23)
InChIKeyOACWRMOUJJNUSK-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.44
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 2427703) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID2427703
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name[2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C19H17N3O3/c1-20-18(23)13-25-19(24)17-12-16(14-8-4-2-5-9-14)21-22(17)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,20,23)
InChIKeyOACWRMOUJJNUSK-UHFFFAOYSA-N
XLogP2.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 2427703) is [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is CNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is OACWRMOUJJNUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-20-18(23)13-25-19(24)17-12-16(14-8-4-2-5-9-14)21-22(17)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,20,23).
What are the key properties of [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 2427703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).