2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide

C24H18BrF4N4O3+ — CID 3259027

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc[nH+]c2)c1
InChIInChI=1S/C24H17BrF4N4O3/c1-14-22(25)23(24(27,28)29)32-33(14)13-21(34)31-16-9-19(35-17-6-4-15(26)5-7-17)11-20(10-16)36-18-3-2-8-30-12-18/h2-12H,13H2,1H3,(H,31,34)/p+1
InChIKeyOCSIWKYFHBXYSX-UHFFFAOYSA-O
MW566.33 g/mol
LogP6.15
Rot. Bonds7

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide (PubChem CID 3259027) has the molecular formula C24H18BrF4N4O3+ and a molecular weight of 566.33 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide
PubChem CID3259027
Molecular FormulaC24H18BrF4N4O3+
Molecular Weight566.33 g/mol
Exact Mass565.05
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc[nH+]c2)c1
InChIInChI=1S/C24H17BrF4N4O3/c1-14-22(25)23(24(27,28)29)32-33(14)13-21(34)31-16-9-19(35-17-6-4-15(26)5-7-17)11-20(10-16)36-18-3-2-8-30-12-18/h2-12H,13H2,1H3,(H,31,34)/p+1
InChIKeyOCSIWKYFHBXYSX-UHFFFAOYSA-O
XLogP6.15
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.33
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide (CID 3259027) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc[nH+]c2)c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide?
The InChIKey is OCSIWKYFHBXYSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17BrF4N4O3/c1-14-22(25)23(24(27,28)29)32-33(14)13-21(34)31-16-9-19(35-17-6-4-15(26)5-7-17)11-20(10-16)36-18-3-2-8-30-12-18/h2-12H,13H2,1H3,(H,31,34)/p+1.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide has a molecular weight of 566.33 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-1-ium-3-yloxyphenyl]acetamide is sourced from PubChem (CID 3259027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).