2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide

C17H20F3N3O2 — CID 48653837

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)Cc2c(C)nn(C(F)F)c2C)cc1F
InChIInChI=1S/C17H20F3N3O2/c1-10-13(11(2)23(21-10)17(19)20)8-16(24)22(3)9-12-5-6-15(25-4)14(18)7-12/h5-7,17H,8-9H2,1-4H3
InChIKeyJNUPWNMUCMLNNL-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.24
Rot. Bonds6

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 48653837) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID48653837
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)Cc2c(C)nn(C(F)F)c2C)cc1F
InChIInChI=1S/C17H20F3N3O2/c1-10-13(11(2)23(21-10)17(19)20)8-16(24)22(3)9-12-5-6-15(25-4)14(18)7-12/h5-7,17H,8-9H2,1-4H3
InChIKeyJNUPWNMUCMLNNL-UHFFFAOYSA-N
XLogP3.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
2-(4-acetamidophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 17485829
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014
2-(3-aminopyrazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 62111533
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749972
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
2-(3-fluoro-4-methoxyphenyl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62334421
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 48653837) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)Cc2c(C)nn(C(F)F)c2C)cc1F.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is JNUPWNMUCMLNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-10-13(11(2)23(21-10)17(19)20)8-16(24)22(3)9-12-5-6-15(25-4)14(18)7-12/h5-7,17H,8-9H2,1-4H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 355.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 48653837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).