2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide

C13H20BrF2N3O — CID 51390307

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H20BrF2N3O/c1-7-10(14)11(12(15)16)18-19(7)6-9(20)17-8(2)13(3,4)5/h8,12H,6H2,1-5H3,(H,17,20)/t8-/m0/s1
InChIKeyBOKMDDPXEKRUEJ-QMMMGPOBSA-N
MW352.22 g/mol
LogP3.44
Rot. Bonds4

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide (PubChem CID 51390307) has the molecular formula C13H20BrF2N3O and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
PubChem CID51390307
Molecular FormulaC13H20BrF2N3O
Molecular Weight352.22 g/mol
Exact Mass351.08
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H20BrF2N3O/c1-7-10(14)11(12(15)16)18-19(7)6-9(20)17-8(2)13(3,4)5/h8,12H,6H2,1-5H3,(H,17,20)/t8-/m0/s1
InChIKeyBOKMDDPXEKRUEJ-QMMMGPOBSA-N
XLogP3.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide (CID 51390307) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide is Cc1c(Br)c(C(F)F)nn1CC(=O)N[C@@H](C)C(C)(C)C.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide?
The InChIKey is BOKMDDPXEKRUEJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20BrF2N3O/c1-7-10(14)11(12(15)16)18-19(7)6-9(20)17-8(2)13(3,4)5/h8,12H,6H2,1-5H3,(H,17,20)/t8-/m0/s1.
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide has a molecular weight of 352.22 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide is sourced from PubChem (CID 51390307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).