2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid

C24H25N3O3 — CID 118443962

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O3/c1-17-8-9-18(2)27(17)22-16-19(10-11-21(22)24(29)30)23(28)26-14-12-25(13-15-26)20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3,(H,29,30)
InChIKeyNIWZAIUMGKSTJZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.75
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid (PubChem CID 118443962) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
PubChem CID118443962
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O3/c1-17-8-9-18(2)27(17)22-16-19(10-11-21(22)24(29)30)23(28)26-14-12-25(13-15-26)20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3,(H,29,30)
InChIKeyNIWZAIUMGKSTJZ-UHFFFAOYSA-N
XLogP3.75
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
1-[5-(4-phenylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 29264486
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(2-methylpyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 96588033
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid (CID 118443962) is 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is NIWZAIUMGKSTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-8-9-18(2)27(17)22-16-19(10-11-21(22)24(29)30)23(28)26-14-12-25(13-15-26)20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3,(H,29,30).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 118443962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).