[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate

C24H26FN3O5 — CID 166336008

IUPAC[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate
SMILESCOc1ccc(CN(C)C(=O)C(C)OC(=O)c2cnn(-c3ccccc3OC)c2C)cc1F
InChIInChI=1S/C24H26FN3O5/c1-15-18(13-26-28(15)20-8-6-7-9-22(20)32-5)24(30)33-16(2)23(29)27(3)14-17-10-11-21(31-4)19(25)12-17/h6-13,16H,14H2,1-5H3
InChIKeyCJFNQVWANLDONN-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.54
Rot. Bonds8

About [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate

[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 166336008) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate
PubChem CID166336008
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate
SMILESCOc1ccc(CN(C)C(=O)C(C)OC(=O)c2cnn(-c3ccccc3OC)c2C)cc1F
InChIInChI=1S/C24H26FN3O5/c1-15-18(13-26-28(15)20-8-6-7-9-22(20)32-5)24(30)33-16(2)23(29)27(3)14-17-10-11-21(31-4)19(25)12-17/h6-13,16H,14H2,1-5H3
InChIKeyCJFNQVWANLDONN-UHFFFAOYSA-N
XLogP3.54
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluorophenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 71850172
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51185304
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
CID 78851363
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 7726336
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
1-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 78840043
2-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78796966
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 94453979
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8535836

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate (CID 166336008) is [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate is COc1ccc(CN(C)C(=O)C(C)OC(=O)c2cnn(-c3ccccc3OC)c2C)cc1F.
What is the InChIKey of [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is CJFNQVWANLDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-15-18(13-26-28(15)20-8-6-7-9-22(20)32-5)24(30)33-16(2)23(29)27(3)14-17-10-11-21(31-4)19(25)12-17/h6-13,16H,14H2,1-5H3.
What are the key properties of [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate?
[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 166336008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).