3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

C27H27N5O5 — CID 145021792

About 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide (PubChem CID 145021792) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• PubChem CID: 145021792
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• SMILES: COc1cc(C(=O)N2CC(O)CC2c2cccc(C(=O)NCc3cc(C)on3)c2)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C27H27N5O5/c1-16-8-21(31-37-16)14-28-26(34)18-5-3-4-17(9-18)24-11-22(33)15-32(24)27(35)19-6-7-23(25(10-19)36-2)20-12-29-30-13-20/h3-10,12-13,22,24,33H,11,14-15H2,1-2H3,(H,28,34)(H,29,30)
• InChIKey: CDBFWNRQMZREME-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 133.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?

The IUPAC name of 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide (CID 145021792) is 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide.

What is the SMILES notation for 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?

The canonical SMILES for 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide is COc1cc(C(=O)N2CC(O)CC2c2cccc(C(=O)NCc3cc(C)on3)c2)ccc1-c1cn[nH]c1.

What is the InChIKey of 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?

The InChIKey is CDBFWNRQMZREME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-16-8-21(31-37-16)14-28-26(34)18-5-3-4-17(9-18)24-11-22(33)15-32(24)27(35)19-6-7-23(25(10-19)36-2)20-12-29-30-13-20/h3-10,12-13,22,24,33H,11,14-15H2,1-2H3,(H,28,34)(H,29,30).

What are the key properties of 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide?

3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide has a molecular weight of 501.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 145021792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).