1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

C20H23N3O3 — CID 56919391

IUPAC1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(Cc3oc4ccccc4c3C)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-14-11-21-23(12-14)20(19(24)25)7-9-22(10-8-20)13-18-15(2)16-5-3-4-6-17(16)26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25)
InChIKeyHWNWXQXZDJRRJV-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.32
Rot. Bonds4

About 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56919391) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56919391
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCc1cnn(C2(C(=O)O)CCN(Cc3oc4ccccc4c3C)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-14-11-21-23(12-14)20(19(24)25)7-9-22(10-8-20)13-18-15(2)16-5-3-4-6-17(16)26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25)
InChIKeyHWNWXQXZDJRRJV-UHFFFAOYSA-N
XLogP3.32
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56919391) is 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is Cc1cnn(C2(C(=O)O)CCN(Cc3oc4ccccc4c3C)CC2)c1.
What is the InChIKey of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is HWNWXQXZDJRRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-11-21-23(12-14)20(19(24)25)7-9-22(10-8-20)13-18-15(2)16-5-3-4-6-17(16)26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56919391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).