2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid

C23H24N4O3 — CID 90154748

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccnc3)CC2)ccc1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-16-5-6-17(2)27(16)21-14-18(7-8-20(21)23(29)30)22(28)26-12-10-25(11-13-26)19-4-3-9-24-15-19/h3-9,14-15H,10-13H2,1-2H3,(H,29,30)
InChIKeyXZEOQIWLKDBCPN-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.15
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid (PubChem CID 90154748) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid
PubChem CID90154748
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccnc3)CC2)ccc1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-16-5-6-17(2)27(16)21-14-18(7-8-20(21)23(29)30)22(28)26-12-10-25(11-13-26)19-4-3-9-24-15-19/h3-9,14-15H,10-13H2,1-2H3,(H,29,30)
InChIKeyXZEOQIWLKDBCPN-UHFFFAOYSA-N
XLogP3.15
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid (CID 90154748) is 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccnc3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is XZEOQIWLKDBCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-5-6-17(2)27(16)21-14-18(7-8-20(21)23(29)30)22(28)26-12-10-25(11-13-26)19-4-3-9-24-15-19/h3-9,14-15H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 90154748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).