[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

C20H21N3O3 — CID 154565815

About [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154565815) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

• Compound Name: [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
• PubChem CID: 154565815
• Molecular Formula: C20H21N3O3
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.16
• IUPAC Name: [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
• SMILES: Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccc(CO)o1)CC2
• InChI: InChI=1S/C20H21N3O3/c1-22-17-10-12-23(20(25)18-8-7-15(13-24)26-18)11-9-16(17)19(21-22)14-5-3-2-4-6-14/h2-8,24H,9-13H2,1H3
• InChIKey: PTCMJEGBDBZUPI-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The IUPAC name of [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (CID 154565815) is [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

What is the SMILES notation for [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The canonical SMILES for [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccc(CO)o1)CC2.

What is the InChIKey of [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The InChIKey is PTCMJEGBDBZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22-17-10-12-23(20(25)18-8-7-15(13-24)26-18)11-9-16(17)19(21-22)14-5-3-2-4-6-14/h2-8,24H,9-13H2,1H3.

What are the key properties of [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 351.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154565815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).