5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile

C19H17N3O — CID 175605812

IUPAC5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile
SMILESCc1ccccc1N1CC(C(=O)c2ccccc2)C(C#N)=C1N
InChIInChI=1S/C19H17N3O/c1-13-7-5-6-10-17(13)22-12-16(15(11-20)19(22)21)18(23)14-8-3-2-4-9-14/h2-10,16H,12,21H2,1H3
InChIKeyNUBXGYDMOADOKD-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.01
Rot. Bonds3

About 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile

5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile (PubChem CID 175605812) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile
PubChem CID175605812
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile
SMILESCc1ccccc1N1CC(C(=O)c2ccccc2)C(C#N)=C1N
InChIInChI=1S/C19H17N3O/c1-13-7-5-6-10-17(13)22-12-16(15(11-20)19(22)21)18(23)14-8-3-2-4-9-14/h2-10,16H,12,21H2,1H3
InChIKeyNUBXGYDMOADOKD-UHFFFAOYSA-N
XLogP3.01
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
CID 683707
3-amino-1-(2-methylphenyl)pyrazole-4-carbonitrile
CID 79002314
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
N-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
CID 23914121
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
N,N-bis(2-cyanoethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080781

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile?
The IUPAC name of 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile (CID 175605812) is 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile is Cc1ccccc1N1CC(C(=O)c2ccccc2)C(C#N)=C1N.
What is the InChIKey of 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile?
The InChIKey is NUBXGYDMOADOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-13-7-5-6-10-17(13)22-12-16(15(11-20)19(22)21)18(23)14-8-3-2-4-9-14/h2-10,16H,12,21H2,1H3.
What are the key properties of 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile?
5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzoyl-1-(2-methylphenyl)-2,3-dihydropyrrole-4-carbonitrile is sourced from PubChem (CID 175605812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).