1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C19H21N3O3 — CID 56896286

IUPAC1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESCc1c(CN2CCC(C(=O)O)(n3cccn3)CC2)oc2ccccc12
InChIInChI=1S/C19H21N3O3/c1-14-15-5-2-3-6-16(15)25-17(14)13-21-11-7-19(8-12-21,18(23)24)22-10-4-9-20-22/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,24)
InChIKeySVWIPYGJBLFDPX-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56896286) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56896286
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESCc1c(CN2CCC(C(=O)O)(n3cccn3)CC2)oc2ccccc12
InChIInChI=1S/C19H21N3O3/c1-14-15-5-2-3-6-16(15)25-17(14)13-21-11-7-19(8-12-21,18(23)24)22-10-4-9-20-22/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,24)
InChIKeySVWIPYGJBLFDPX-UHFFFAOYSA-N
XLogP3.01
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(2E)-3-(3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 805325
US10087191, Example 97
CID 124148311
US10087191, Example 89
CID 124148329
(3-methyl-1-benzofuran-2-yl)(4-methyl-1H-pyrazol-1-yl)methanone
CID 1246317
4-[[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121569
(1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol
CID 16187444
1-(1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1-propanol
CID 16188284
methyl 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate
CID 16188798
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
CID 16192444
US10087191, Example 96
CID 124148319
US10087191, Example 76
CID 124148416
3-[3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid
CID 2175336

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 56896286) is 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid is Cc1c(CN2CCC(C(=O)O)(n3cccn3)CC2)oc2ccccc12.
What is the InChIKey of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is SVWIPYGJBLFDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-15-5-2-3-6-16(15)25-17(14)13-21-11-7-19(8-12-21,18(23)24)22-10-4-9-20-22/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,24).
What are the key properties of 1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 3.01, 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-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56896286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).