[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone

C23H21FN2O3 — CID 71106241

IUPAC[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(F)c(C)ccc23)cc(C)c1C
InChIInChI=1S/C23H21FN2O3/c1-12-6-7-17-19(21(27)15-8-13(2)14(3)18(9-15)28-5)22(29-23(17)20(12)24)16-10-25-26(4)11-16/h6-11H,1-5H3
InChIKeyJJGZHDNWNAAEKC-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.14
Rot. Bonds4

About [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone

[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone (PubChem CID 71106241) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
PubChem CID71106241
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(F)c(C)ccc23)cc(C)c1C
InChIInChI=1S/C23H21FN2O3/c1-12-6-7-17-19(21(27)15-8-13(2)14(3)18(9-15)28-5)22(29-23(17)20(12)24)16-10-25-26(4)11-16/h6-11H,1-5H3
InChIKeyJJGZHDNWNAAEKC-UHFFFAOYSA-N
XLogP5.14
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-Methoxy-7-(1-methylethoxy)-2-(1-methyl-1H-pyrazol-4-yl)-3-benzofuranyl](3,4,5-trimethoxyphenyl)methanone
CID 56663398
4-(1-methylpyrazol-4-yl)-N-(3-phenoxyphenyl)-1-benzofuran-7-carboxamide
CID 46943569
N-[(3-chlorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
CID 46948494
N-[2-(dimethylamino)ethyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
CID 49778193
N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
CID 49789187
2-[1-(1-Benzofuran-3-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393456
(4-Methylpiperazin-1-yl)-[4-(1-methylpyrazol-4-yl)-1-benzofuran-7-yl]methanone
CID 49786695
[7-Fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11495893
4-(7-fluoro-3-iodo-6-methoxy-benzofuran-2-yl)-1-(4-methoxybenzyl)-1H-pyrazole
CID 57421950
4-(7-Fluoro-6-methoxy-3-(3,4,5-trimethoxybenzoyl)benzofuran-2-yl)-1-(4-methoxybenzyl)-1H-pyrazole
CID 57421951
5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)benzamide
CID 58472483
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472533

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
The IUPAC name of [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone (CID 71106241) is [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone.
What is the SMILES notation for [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
The canonical SMILES for [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone is COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(F)c(C)ccc23)cc(C)c1C.
What is the InChIKey of [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
The InChIKey is JJGZHDNWNAAEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-12-6-7-17-19(21(27)15-8-13(2)14(3)18(9-15)28-5)22(29-23(17)20(12)24)16-10-25-26(4)11-16/h6-11H,1-5H3.
What are the key properties of [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone has a molecular weight of 392.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone is sourced from PubChem (CID 71106241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).