5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide

C23H31N3O — CID 3445579

IUPAC5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc(C#N)cc2)c(C(N)=O)c(C)n1CCC(C)(C)C
InChIInChI=1S/C23H31N3O/c1-6-7-8-19-21(18-11-9-17(15-24)10-12-18)20(22(25)27)16(2)26(19)14-13-23(3,4)5/h9-12H,6-8,13-14H2,1-5H3,(H2,25,27)
InChIKeyCIWIILDVQNRFEP-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.21
Rot. Bonds7

About 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide

5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3445579) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide
PubChem CID3445579
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc(C#N)cc2)c(C(N)=O)c(C)n1CCC(C)(C)C
InChIInChI=1S/C23H31N3O/c1-6-7-8-19-21(18-11-9-17(15-24)10-12-18)20(22(25)27)16(2)26(19)14-13-23(3,4)5/h9-12H,6-8,13-14H2,1-5H3,(H2,25,27)
InChIKeyCIWIILDVQNRFEP-UHFFFAOYSA-N
XLogP5.21
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyanophenyl)-2-methyl-1,5-dipropylpyrrole-3-carboxamide
CID 5019028
4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide
CID 3864069
5-butyl-4-(4-cyanophenyl)-1-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3741402
5-butyl-4-(4-cyanophenyl)-1-[(2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3824561
4-(4-cyanophenyl)-2-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propylpyrrole-3-carboxamide
CID 5012624
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3748147
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
1-(3,3-dimethylbutyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3445576
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3794616
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
4-(4-cyanophenyl)-1-[(3,4-difluorophenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3734908

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide (CID 3445579) is 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide is CCCCc1c(-c2ccc(C#N)cc2)c(C(N)=O)c(C)n1CCC(C)(C)C.
What is the InChIKey of 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is CIWIILDVQNRFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-6-7-8-19-21(18-11-9-17(15-24)10-12-18)20(22(25)27)16(2)26(19)14-13-23(3,4)5/h9-12H,6-8,13-14H2,1-5H3,(H2,25,27).
What are the key properties of 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide?
5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-cyanophenyl)-1-(3,3-dimethylbutyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3445579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).