2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile

C21H19N5O — CID 38094738

IUPAC2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)c1
InChIInChI=1S/C21H19N5O/c22-16-17-6-7-23-20(14-17)25-10-12-26(13-11-25)21(27)18-4-3-5-19(15-18)24-8-1-2-9-24/h1-9,14-15H,10-13H2
InChIKeyADSCONJEJBBJEF-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile

2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 38094738) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID38094738
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)c1
InChIInChI=1S/C21H19N5O/c22-16-17-6-7-23-20(14-17)25-10-12-26(13-11-25)21(27)18-4-3-5-19(15-18)24-8-1-2-9-24/h1-9,14-15H,10-13H2
InChIKeyADSCONJEJBBJEF-UHFFFAOYSA-N
XLogP2.71
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726
2-Ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470734
2-Ethyl-9-methyl-13-[2-(3-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470735
2-Ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile
CID 470747
13-[2-(3-Aminophenyl)ethyl]-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470754
2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 5327624
6-(4-{[4-(Propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
CID 139532134
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile (CID 38094738) is 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)c1.
What is the InChIKey of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is ADSCONJEJBBJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-16-17-6-7-23-20(14-17)25-10-12-26(13-11-25)21(27)18-4-3-5-19(15-18)24-8-1-2-9-24/h1-9,14-15H,10-13H2.
What are the key properties of 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 38094738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).