N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide

C18H14BrF3N4O2 — CID 55776655

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccnn1Cc1cccc(Br)c1
InChIInChI=1S/C18H14BrF3N4O2/c19-13-4-1-3-12(9-13)10-26-15(6-7-23-26)24-16(27)11-25-8-2-5-14(17(25)28)18(20,21)22/h1-9H,10-11H2,(H,24,27)
InChIKeyVHASUFNMWLWBAI-UHFFFAOYSA-N
MW455.23 g/mol
LogP3.51
Rot. Bonds5

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 55776655) has the molecular formula C18H14BrF3N4O2 and a molecular weight of 455.23 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
PubChem CID55776655
Molecular FormulaC18H14BrF3N4O2
Molecular Weight455.23 g/mol
Exact Mass454.03
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccnn1Cc1cccc(Br)c1
InChIInChI=1S/C18H14BrF3N4O2/c19-13-4-1-3-12(9-13)10-26-15(6-7-23-26)24-16(27)11-25-8-2-5-14(17(25)28)18(20,21)22/h1-9H,10-11H2,(H,24,27)
InChIKeyVHASUFNMWLWBAI-UHFFFAOYSA-N
XLogP3.51
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide (CID 55776655) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide is O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccnn1Cc1cccc(Br)c1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
The InChIKey is VHASUFNMWLWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O2/c19-13-4-1-3-12(9-13)10-26-15(6-7-23-26)24-16(27)11-25-8-2-5-14(17(25)28)18(20,21)22/h1-9H,10-11H2,(H,24,27).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 455.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 55776655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).