N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide

C23H23N3O3 — CID 26319322

IUPACN-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cc(C)nn1C)O2
InChIInChI=1S/C23H23N3O3/c1-14-10-21(26(3)25-14)23(28)24-13-18-12-17-11-16(8-9-22(17)29-18)20-7-5-4-6-19(20)15(2)27/h4-11,18H,12-13H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyRMXGIKLVDRFWDG-SFHVURJKSA-N
MW389.46 g/mol
LogP3.33
Rot. Bonds5

About N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide

N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 26319322) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID26319322
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cc(C)nn1C)O2
InChIInChI=1S/C23H23N3O3/c1-14-10-21(26(3)25-14)23(28)24-13-18-12-17-11-16(8-9-22(17)29-18)20-7-5-4-6-19(20)15(2)27/h4-11,18H,12-13H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyRMXGIKLVDRFWDG-SFHVURJKSA-N
XLogP3.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 45213186
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 42406034
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
CID 42345096
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751
N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpropanamide
CID 26343807
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 45174089
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 42357736
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohexene-1-carboxamide
CID 26278177
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 45200400
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 45186822
N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 42190153

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 26319322) is N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cc(C)nn1C)O2.
What is the InChIKey of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is RMXGIKLVDRFWDG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14-10-21(26(3)25-14)23(28)24-13-18-12-17-11-16(8-9-22(17)29-18)20-7-5-4-6-19(20)15(2)27/h4-11,18H,12-13H2,1-3H3,(H,24,28)/t18-/m0/s1.
What are the key properties of N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 26319322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).