5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide

C18H21N3O — CID 3811281

IUPAC5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide
SMILESCCC(CC)n1c(-c2ccc(C#N)cc2)cc(C(N)=O)c1C
InChIInChI=1S/C18H21N3O/c1-4-15(5-2)21-12(3)16(18(20)22)10-17(21)14-8-6-13(11-19)7-9-14/h6-10,15H,4-5H2,1-3H3,(H2,20,22)
InChIKeyBTLJMBKGFOYYDF-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.80
Rot. Bonds5

About 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide

5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide (PubChem CID 3811281) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide
PubChem CID3811281
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide
SMILESCCC(CC)n1c(-c2ccc(C#N)cc2)cc(C(N)=O)c1C
InChIInChI=1S/C18H21N3O/c1-4-15(5-2)21-12(3)16(18(20)22)10-17(21)14-8-6-13(11-19)7-9-14/h6-10,15H,4-5H2,1-3H3,(H2,20,22)
InChIKeyBTLJMBKGFOYYDF-UHFFFAOYSA-N
XLogP3.80
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-cyanophenyl)-1-cyclopropyl-2-methylpyrrole-3-carboxamide
CID 3808898
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
5-(4-cyanophenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3744019
1-[2-(2-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811307
5-(3-cyanophenyl)-2-methyl-1-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
CID 3807484
1-[2-(3-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811310
5-[4-(diethylamino)phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3744012
2-methyl-5-phenyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3723866
2-methyl-1-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
CID 91672285
5-(3,4-difluorophenyl)-2-methyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 4993053
1-ethyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 68561015
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3845012

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide (CID 3811281) is 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide is CCC(CC)n1c(-c2ccc(C#N)cc2)cc(C(N)=O)c1C.
What is the InChIKey of 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide?
The InChIKey is BTLJMBKGFOYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-4-15(5-2)21-12(3)16(18(20)22)10-17(21)14-8-6-13(11-19)7-9-14/h6-10,15H,4-5H2,1-3H3,(H2,20,22).
What are the key properties of 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide?
5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide has a molecular weight of 295.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-2-methyl-1-pentan-3-ylpyrrole-3-carboxamide is sourced from PubChem (CID 3811281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).