methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate

C23H24N2O6 — CID 97488849

IUPACmethyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O
InChIInChI=1S/C23H24N2O6/c1-29-20-6-4-14(11-18(20)26)16(12-21(27)30-2)22-17(24-25-23(22)28)10-13-3-5-19-15(9-13)7-8-31-19/h3-6,9,11,16,26H,7-8,10,12H2,1-2H3,(H2,24,25,28)/t16-/m0/s1
InChIKeyPHZIDNJVYUJKEY-INIZCTEOSA-N
MW424.45 g/mol
LogP2.64
Rot. Bonds7

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

methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate (PubChem CID 97488849) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
PubChem CID97488849
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O
InChIInChI=1S/C23H24N2O6/c1-29-20-6-4-14(11-18(20)26)16(12-21(27)30-2)22-17(24-25-23(22)28)10-13-3-5-19-15(9-13)7-8-31-19/h3-6,9,11,16,26H,7-8,10,12H2,1-2H3,(H2,24,25,28)/t16-/m0/s1
InChIKeyPHZIDNJVYUJKEY-INIZCTEOSA-N
XLogP2.64
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97425650
3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
CID 102564424
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 (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
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-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
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 (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
methyl 3-(4-hydroxy-3-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 75356615
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The IUPAC name of 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) is methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(Cc2ccc3c(c2)CCO3)[nH][nH]c1=O.
What is the InChIKey of methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The InChIKey is PHZIDNJVYUJKEY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-29-20-6-4-14(11-18(20)26)16(12-21(27)30-2)22-17(24-25-23(22)28)10-13-3-5-19-15(9-13)7-8-31-19/h3-6,9,11,16,26H,7-8,10,12H2,1-2H3,(H2,24,25,28)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate has a molecular weight of 424.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 97488849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).