4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C15H21N3O2 — CID 56823337

IUPAC4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCCC(C#N)NC(=O)c1[nH]c(C)c(C(C)=O)c1CC
InChIInChI=1S/C15H21N3O2/c1-5-7-11(8-16)18-15(20)14-12(6-2)13(10(4)19)9(3)17-14/h11,17H,5-7H2,1-4H3,(H,18,20)
InChIKeyKJHQHADSEPESJJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.51
Rot. Bonds6

About 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 56823337) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID56823337
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCCC(C#N)NC(=O)c1[nH]c(C)c(C(C)=O)c1CC
InChIInChI=1S/C15H21N3O2/c1-5-7-11(8-16)18-15(20)14-12(6-2)13(10(4)19)9(3)17-14/h11,17H,5-7H2,1-4H3,(H,18,20)
InChIKeyKJHQHADSEPESJJ-UHFFFAOYSA-N
XLogP2.51
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 56823337) is 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCCC(C#N)NC(=O)c1[nH]c(C)c(C(C)=O)c1CC.
What is the InChIKey of 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is KJHQHADSEPESJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-5-7-11(8-16)18-15(20)14-12(6-2)13(10(4)19)9(3)17-14/h11,17H,5-7H2,1-4H3,(H,18,20).
What are the key properties of 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1-cyanobutyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 56823337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).