4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C21H20N4O4 — CID 155194573

IUPAC4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C1Nc2ccc(C(O)c3cnn(C4CCN(C(=O)O)CC4)c3)c3cccc1c23
InChIInChI=1S/C21H20N4O4/c26-19(12-10-22-25(11-12)13-6-8-24(9-7-13)21(28)29)15-4-5-17-18-14(15)2-1-3-16(18)20(27)23-17/h1-5,10-11,13,19,26H,6-9H2,(H,23,27)(H,28,29)
InChIKeyZUGJSWVSFOFWFV-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.00
Rot. Bonds3

About 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155194573) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155194573
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C1Nc2ccc(C(O)c3cnn(C4CCN(C(=O)O)CC4)c3)c3cccc1c23
InChIInChI=1S/C21H20N4O4/c26-19(12-10-22-25(11-12)13-6-8-24(9-7-13)21(28)29)15-4-5-17-18-14(15)2-1-3-16(18)20(27)23-17/h1-5,10-11,13,19,26H,6-9H2,(H,23,27)(H,28,29)
InChIKeyZUGJSWVSFOFWFV-UHFFFAOYSA-N
XLogP3.00
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 155194573) is 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is O=C1Nc2ccc(C(O)c3cnn(C4CCN(C(=O)O)CC4)c3)c3cccc1c23.
What is the InChIKey of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is ZUGJSWVSFOFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-19(12-10-22-25(11-12)13-6-8-24(9-7-13)21(28)29)15-4-5-17-18-14(15)2-1-3-16(18)20(27)23-17/h1-5,10-11,13,19,26H,6-9H2,(H,23,27)(H,28,29).
What are the key properties of 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 392.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155194573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).