N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide

C21H17N3O3 — CID 171483221

IUPACN-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H17N3O3/c1-27-19-5-3-2-4-17(19)20(25)16-10-18(23-13-16)21(26)24-12-15-8-6-14(11-22)7-9-15/h2-10,13,23H,12H2,1H3,(H,24,26)
InChIKeyJLQSKOHYSZHUIX-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.06
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide

N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide (PubChem CID 171483221) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide
PubChem CID171483221
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC NameN-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H17N3O3/c1-27-19-5-3-2-4-17(19)20(25)16-10-18(23-13-16)21(26)24-12-15-8-6-14(11-22)7-9-15/h2-10,13,23H,12H2,1H3,(H,24,26)
InChIKeyJLQSKOHYSZHUIX-UHFFFAOYSA-N
XLogP3.06
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
N-benzyl-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3754901
N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane
CID 142162011
3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 61102737
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methoxybenzamide
CID 80973356
4-(2-ethylbutanoyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 3510893
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
N-[(4-cyanophenyl)methyl]-1H-indole-3-carboxamide
CID 60919239
4-(2-ethylbutanoyl)-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 3338789
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 46591115

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide (CID 171483221) is N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide is COc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccc(C#N)cc2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is JLQSKOHYSZHUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-27-19-5-3-2-4-17(19)20(25)16-10-18(23-13-16)21(26)24-12-15-8-6-14(11-22)7-9-15/h2-10,13,23H,12H2,1H3,(H,24,26).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 171483221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).