[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone

C22H25ClN4O3 — CID 95852104

About [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone

[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone (PubChem CID 95852104) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 95852104
• Molecular Formula: C22H25ClN4O3
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.16
• IUPAC Name: [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CCc2noc(C3CCN(C(=O)c4ccc(Cn5cc(Cl)cn5)o4)CC3)c2C1
• InChI: InChI=1S/C22H25ClN4O3/c1-14-2-4-19-18(10-14)21(30-25-19)15-6-8-26(9-7-15)22(28)20-5-3-17(29-20)13-27-12-16(23)11-24-27/h3,5,11-12,14-15H,2,4,6-10,13H2,1H3/t14-/m1/s1
• InChIKey: CLSQHPKZUVIEHR-CQSZACIVSA-N
• XLogP: 4.31
• TPSA: 77.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone (CID 95852104) is [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone is C[C@@H]1CCc2noc(C3CCN(C(=O)c4ccc(Cn5cc(Cl)cn5)o4)CC3)c2C1.

What is the InChIKey of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?

The InChIKey is CLSQHPKZUVIEHR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-14-2-4-19-18(10-14)21(30-25-19)15-6-8-26(9-7-15)22(28)20-5-3-17(29-20)13-27-12-16(23)11-24-27/h3,5,11-12,14-15H,2,4,6-10,13H2,1H3/t14-/m1/s1.

What are the key properties of [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?

[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 428.92 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95852104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).