N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide

C20H27BrFN3O — CID 55595143

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)Cc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C20H27BrFN3O/c1-6-24(12-16-9-17(21)7-8-19(16)22)20(26)10-18-14(4)23-25(15(18)5)11-13(2)3/h7-9,13H,6,10-12H2,1-5H3
InChIKeyGYKOBTZBRCSKNN-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.65
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide

N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide (PubChem CID 55595143) has the molecular formula C20H27BrFN3O and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide
PubChem CID55595143
Molecular FormulaC20H27BrFN3O
Molecular Weight424.36 g/mol
Exact Mass423.13
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)Cc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C20H27BrFN3O/c1-6-24(12-16-9-17(21)7-8-19(16)22)20(26)10-18-14(4)23-25(15(18)5)11-13(2)3/h7-9,13H,6,10-12H2,1-5H3
InChIKeyGYKOBTZBRCSKNN-UHFFFAOYSA-N
XLogP4.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide (CID 55595143) is N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide is CCN(Cc1cc(Br)ccc1F)C(=O)Cc1c(C)nn(CC(C)C)c1C.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide?
The InChIKey is GYKOBTZBRCSKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrFN3O/c1-6-24(12-16-9-17(21)7-8-19(16)22)20(26)10-18-14(4)23-25(15(18)5)11-13(2)3/h7-9,13H,6,10-12H2,1-5H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide has a molecular weight of 424.36 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide is sourced from PubChem (CID 55595143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).