methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate

C19H19N3O3S — CID 154059852

IUPACmethyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCCN(C(=O)Cn1ccc(-c2ccsc2C(=O)OC)n1)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-3-22(14-7-5-4-6-8-14)17(23)13-21-11-9-16(20-21)15-10-12-26-18(15)19(24)25-2/h4-12H,3,13H2,1-2H3
InChIKeyPJPOCWAKCJGYTO-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.45
Rot. Bonds6

About methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate

methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 154059852) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID154059852
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCCN(C(=O)Cn1ccc(-c2ccsc2C(=O)OC)n1)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-3-22(14-7-5-4-6-8-14)17(23)13-21-11-9-16(20-21)15-10-12-26-18(15)19(24)25-2/h4-12H,3,13H2,1-2H3
InChIKeyPJPOCWAKCJGYTO-UHFFFAOYSA-N
XLogP3.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate (CID 154059852) is methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate is CCN(C(=O)Cn1ccc(-c2ccsc2C(=O)OC)n1)c1ccccc1.
What is the InChIKey of methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is PJPOCWAKCJGYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-22(14-7-5-4-6-8-14)17(23)13-21-11-9-16(20-21)15-10-12-26-18(15)19(24)25-2/h4-12H,3,13H2,1-2H3.
What are the key properties of methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(N-ethylanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 154059852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).