methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate

C24H26N2O6 — CID 97488968

IUPACmethyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O
InChIInChI=1S/C24H26N2O6/c1-29-20-7-5-15(12-21(20)30-2)17(13-22(27)31-3)23-18(25-26-24(23)28)11-14-4-6-19-16(10-14)8-9-32-19/h4-7,10,12,17H,8-9,11,13H2,1-3H3,(H2,25,26,28)/t17-/m1/s1
InChIKeyJSWSKNRMJQNFSG-QGZVFWFLSA-N
MW438.48 g/mol
LogP2.94
Rot. Bonds8

About methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate

methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 97488968) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID97488968
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O
InChIInChI=1S/C24H26N2O6/c1-29-20-7-5-15(12-21(20)30-2)17(13-22(27)31-3)23-18(25-26-24(23)28)11-14-4-6-19-16(10-14)8-9-32-19/h4-7,10,12,17H,8-9,11,13H2,1-3H3,(H2,25,26,28)/t17-/m1/s1
InChIKeyJSWSKNRMJQNFSG-QGZVFWFLSA-N
XLogP2.94
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97488849
4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid
CID 97488354
3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
CID 102564424
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97425650
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
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
methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 91637720
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492258
methyl (3R)-3-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]propanoate
CID 99693652
methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 97496505
methyl 3-(4-hydroxy-3-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 75356615

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate (CID 97488968) is methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is JSWSKNRMJQNFSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-29-20-7-5-15(12-21(20)30-2)17(13-22(27)31-3)23-18(25-26-24(23)28)11-14-4-6-19-16(10-14)8-9-32-19/h4-7,10,12,17H,8-9,11,13H2,1-3H3,(H2,25,26,28)/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate?
methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 438.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 97488968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).