methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

C23H24N2O7 — CID 97423729

About methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (PubChem CID 97423729) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
• PubChem CID: 97423729
• Molecular Formula: C23H24N2O7
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.16
• IUPAC Name: methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
• SMILES: COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O
• InChI: InChI=1S/C23H24N2O7/c1-28-15-6-4-13(5-7-15)8-17-21(23(27)25-24-17)16(11-20(26)30-3)14-9-18(29-2)22-19(10-14)31-12-32-22/h4-7,9-10,16H,8,11-12H2,1-3H3,(H2,24,25,27)/t16-/m1/s1
• InChIKey: UXVONHWUXACYPR-MRXNPFEDSA-N
• XLogP: 2.73
• TPSA: 111.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?

The IUPAC name of methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (CID 97423729) is methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.

What is the SMILES notation for methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?

The canonical SMILES for methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O.

What is the InChIKey of methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?

The InChIKey is UXVONHWUXACYPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-28-15-6-4-13(5-7-15)8-17-21(23(27)25-24-17)16(11-20(26)30-3)14-9-18(29-2)22-19(10-14)31-12-32-22/h4-7,9-10,16H,8,11-12H2,1-3H3,(H2,24,25,27)/t16-/m1/s1.

What are the key properties of methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?

methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate has a molecular weight of 440.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is sourced from PubChem (CID 97423729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).