4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one

C14H14N2O5 — CID 40920868

IUPAC4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(C)[nH][nH]c1=O
InChIInChI=1S/C14H14N2O5/c1-6-9(13(17)16-15-6)11-7-4-5-8(19-2)12(20-3)10(7)14(18)21-11/h4-5,11H,1-3H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyZTGPMNANSKLDEQ-NSHDSACASA-N
MW290.28 g/mol
LogP1.29
Rot. Bonds3

About 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 40920868) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID40920868
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(C)[nH][nH]c1=O
InChIInChI=1S/C14H14N2O5/c1-6-9(13(17)16-15-6)11-7-4-5-8(19-2)12(20-3)10(7)14(18)21-11/h4-5,11H,1-3H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyZTGPMNANSKLDEQ-NSHDSACASA-N
XLogP1.29
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 929149
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711
5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
CID 40944539
1-[(2R)-butan-2-yl]-5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1426608
4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
CID 163117451
3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54720974
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one (CID 40920868) is 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is ZTGPMNANSKLDEQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O5/c1-6-9(13(17)16-15-6)11-7-4-5-8(19-2)12(20-3)10(7)14(18)21-11/h4-5,11H,1-3H3,(H2,15,16,17)/t11-/m0/s1.
What are the key properties of 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 290.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 40920868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).