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

C18H17N3O4 — CID 56886314

IUPAC1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(c1cc2ccccc2o1)N1CCC(C(=O)O)(n2cccn2)CC1
InChIInChI=1S/C18H17N3O4/c22-16(15-12-13-4-1-2-5-14(13)25-15)20-10-6-18(7-11-20,17(23)24)21-9-3-8-19-21/h1-5,8-9,12H,6-7,10-11H2,(H,23,24)
InChIKeyVMJLHKJFISHZJA-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.35
Rot. Bonds3

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

1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56886314) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56886314
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(c1cc2ccccc2o1)N1CCC(C(=O)O)(n2cccn2)CC1
InChIInChI=1S/C18H17N3O4/c22-16(15-12-13-4-1-2-5-14(13)25-15)20-10-6-18(7-11-20,17(23)24)21-9-3-8-19-21/h1-5,8-9,12H,6-7,10-11H2,(H,23,24)
InChIKeyVMJLHKJFISHZJA-UHFFFAOYSA-N
XLogP2.35
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-1-benzofuran-7-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56892046
1-benzofuran-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707484
1-(5-ethylthiophene-3-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56895738
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
1-benzofuran-2-yl-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 25284842
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
1-(5-fluoro-1H-indole-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56904889
1-benzofuran-2-yl-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566033
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
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-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 56886314) is 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is O=C(c1cc2ccccc2o1)N1CCC(C(=O)O)(n2cccn2)CC1.
What is the InChIKey of 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is VMJLHKJFISHZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-16(15-12-13-4-1-2-5-14(13)25-15)20-10-6-18(7-11-20,17(23)24)21-9-3-8-19-21/h1-5,8-9,12H,6-7,10-11H2,(H,23,24).
What are the key properties of 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56886314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).