methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate

C16H18N2O5 — CID 97264388

About methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate

methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate (PubChem CID 97264388) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
• PubChem CID: 97264388
• Molecular Formula: C16H18N2O5
• Molecular Weight: 318.33 g/mol
• Exact Mass: 318.12
• IUPAC Name: methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
• SMILES: COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H18N2O5/c1-9-14(15(20)18-17-9)12(8-13(19)22-2)10-4-6-11(7-5-10)16(21)23-3/h4-7,12H,8H2,1-3H3,(H2,17,18,20)/t12-/m1/s1
• InChIKey: MZMDROHZLFBVON-GFCCVEGCSA-N
• XLogP: 1.49
• TPSA: 101.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.33
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate?

The IUPAC name of methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate (CID 97264388) is methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate.

What is the SMILES notation for methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate?

The canonical SMILES for methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate is COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(C)[nH][nH]c1=O.

What is the InChIKey of methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate?

The InChIKey is MZMDROHZLFBVON-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-9-14(15(20)18-17-9)12(8-13(19)22-2)10-4-6-11(7-5-10)16(21)23-3/h4-7,12H,8H2,1-3H3,(H2,17,18,20)/t12-/m1/s1.

What are the key properties of methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate?

methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate has a molecular weight of 318.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate is sourced from PubChem (CID 97264388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).