1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C19H19N3O4 — CID 56892046

IUPAC1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESCc1cc2cccc(C(=O)N3CCC(C(=O)O)(n4cccn4)CC3)c2o1
InChIInChI=1S/C19H19N3O4/c1-13-12-14-4-2-5-15(16(14)26-13)17(23)21-10-6-19(7-11-21,18(24)25)22-9-3-8-20-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
InChIKeyTUDTXVVCXNWPHU-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.65
Rot. Bonds3

About 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56892046) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56892046
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESCc1cc2cccc(C(=O)N3CCC(C(=O)O)(n4cccn4)CC3)c2o1
InChIInChI=1S/C19H19N3O4/c1-13-12-14-4-2-5-15(16(14)26-13)17(23)21-10-6-19(7-11-21,18(24)25)22-9-3-8-20-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
InChIKeyTUDTXVVCXNWPHU-UHFFFAOYSA-N
XLogP2.65
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56886314
1-(5-ethylthiophene-3-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56895738
1-(2,3-dihydro-1H-indene-5-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56914858
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 91793556
1-(5-fluoro-1H-indole-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56904889
3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910356
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 118789393
(2-methyl-1-benzofuran-7-yl)-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70720889
1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56889059
1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56915855

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 56892046) is 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is Cc1cc2cccc(C(=O)N3CCC(C(=O)O)(n4cccn4)CC3)c2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is TUDTXVVCXNWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-12-14-4-2-5-15(16(14)26-13)17(23)21-10-6-19(7-11-21,18(24)25)22-9-3-8-20-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25).
What are the key properties of 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56892046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).