4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide

C17H17N3O2 — CID 171483210

IUPAC4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(C(C)=O)cc1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H17N3O2/c1-3-20-11-15(12(2)21)8-16(20)17(22)19-10-14-6-4-13(9-18)5-7-14/h4-8,11H,3,10H2,1-2H3,(H,19,22)
InChIKeyFAZAQTHQRXRNJM-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.51
Rot. Bonds5

About 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide

4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 171483210) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide
PubChem CID171483210
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(C(C)=O)cc1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H17N3O2/c1-3-20-11-15(12(2)21)8-16(20)17(22)19-10-14-6-4-13(9-18)5-7-14/h4-8,11H,3,10H2,1-2H3,(H,19,22)
InChIKeyFAZAQTHQRXRNJM-UHFFFAOYSA-N
XLogP2.51
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide (CID 171483210) is 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide is CCn1cc(C(C)=O)cc1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is FAZAQTHQRXRNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-20-11-15(12(2)21)8-16(20)17(22)19-10-14-6-4-13(9-18)5-7-14/h4-8,11H,3,10H2,1-2H3,(H,19,22).
What are the key properties of 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide?
4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-cyanophenyl)methyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 171483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).