[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C20H24N4O3S — CID 8835288

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C20H24N4O3S/c1-12-9-17(14(3)24(12)10-16-7-6-8-28-16)20(26)27-11-18(25)21-19-13(2)22-23(5)15(19)4/h6-9H,10-11H2,1-5H3,(H,21,25)
InChIKeyQEUMRWNPEFEQOH-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.36
Rot. Bonds6

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 8835288) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID8835288
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C20H24N4O3S/c1-12-9-17(14(3)24(12)10-16-7-6-8-28-16)20(26)27-11-18(25)21-19-13(2)22-23(5)15(19)4/h6-9H,10-11H2,1-5H3,(H,21,25)
InChIKeyQEUMRWNPEFEQOH-UHFFFAOYSA-N
XLogP3.36
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508587
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508755
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-thiophen-2-ylacetate
CID 7696466
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 18225189
[2-(cyclopentylamino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508652
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30791814
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55378821
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701427
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate
CID 18198826
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 8835288) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is QEUMRWNPEFEQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12-9-17(14(3)24(12)10-16-7-6-8-28-16)20(26)27-11-18(25)21-19-13(2)22-23(5)15(19)4/h6-9H,10-11H2,1-5H3,(H,21,25).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 8835288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).