3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide

C22H23N3O4 — CID 102564424

IUPAC3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-28-16-5-3-14(4-6-16)17(12-20(23)26)21-18(24-25-22(21)27)11-13-2-7-19-15(10-13)8-9-29-19/h2-7,10,17H,8-9,11-12H2,1H3,(H2,23,26)(H2,24,25,27)
InChIKeyYEDHAPMRIYCBJT-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.24
Rot. Bonds7

About 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide

3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 102564424) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID102564424
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-28-16-5-3-14(4-6-16)17(12-20(23)26)21-18(24-25-22(21)27)11-13-2-7-19-15(10-13)8-9-29-19/h2-7,10,17H,8-9,11-12H2,1H3,(H2,23,26)(H2,24,25,27)
InChIKeyYEDHAPMRIYCBJT-UHFFFAOYSA-N
XLogP2.24
TPSA110.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 97488968
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
methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124917823
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
3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 91636460
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
CID 111488067
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxyphenyl)ethanamine
CID 61026713
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46667413
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)propanamide
CID 86263918
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide (CID 102564424) is 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1.
What is the InChIKey of 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is YEDHAPMRIYCBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-16-5-3-14(4-6-16)17(12-20(23)26)21-18(24-25-22(21)27)11-13-2-7-19-15(10-13)8-9-29-19/h2-7,10,17H,8-9,11-12H2,1H3,(H2,23,26)(H2,24,25,27).
What are the key properties of 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide?
3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 393.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 102564424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).