(3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

C21H25N3O2 — CID 56749529

IUPAC(3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCCc1cn[nH]c1C1CCCN(C(=O)c2oc3cc(C)ccc3c2C)C1
InChIInChI=1S/C21H25N3O2/c1-4-15-11-22-23-19(15)16-6-5-9-24(12-16)21(25)20-14(3)17-8-7-13(2)10-18(17)26-20/h7-8,10-11,16H,4-6,9,12H2,1-3H3,(H,22,23)
InChIKeyMMSBQFNCFVLLSS-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.35
Rot. Bonds3

About (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

(3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 56749529) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID56749529
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCCc1cn[nH]c1C1CCCN(C(=O)c2oc3cc(C)ccc3c2C)C1
InChIInChI=1S/C21H25N3O2/c1-4-15-11-22-23-19(15)16-6-5-9-24(12-16)21(25)20-14(3)17-8-7-13(2)10-18(17)26-20/h7-8,10-11,16H,4-6,9,12H2,1-3H3,(H,22,23)
InChIKeyMMSBQFNCFVLLSS-UHFFFAOYSA-N
XLogP4.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 56749529) is (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is CCc1cn[nH]c1C1CCCN(C(=O)c2oc3cc(C)ccc3c2C)C1.
What is the InChIKey of (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is MMSBQFNCFVLLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-15-11-22-23-19(15)16-6-5-9-24(12-16)21(25)20-14(3)17-8-7-13(2)10-18(17)26-20/h7-8,10-11,16H,4-6,9,12H2,1-3H3,(H,22,23).
What are the key properties of (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-1-benzofuran-2-yl)-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56749529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).