N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide

C18H13BrF3N3O — CID 10093810

IUPACN-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H13BrF3N3O/c1-11(26)23-14-6-2-12(3-7-14)16-10-17(18(20,21)22)24-25(16)15-8-4-13(19)5-9-15/h2-10H,1H3,(H,23,26)
InChIKeyVRYKMXSZGUZHOF-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.28
Rot. Bonds3

About N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide

N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide (PubChem CID 10093810) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
PubChem CID10093810
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC NameN-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H13BrF3N3O/c1-11(26)23-14-6-2-12(3-7-14)16-10-17(18(20,21)22)24-25(16)15-8-4-13(19)5-9-15/h2-10H,1H3,(H,23,26)
InChIKeyVRYKMXSZGUZHOF-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide (CID 10093810) is N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide?
The InChIKey is VRYKMXSZGUZHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c1-11(26)23-14-6-2-12(3-7-14)16-10-17(18(20,21)22)24-25(16)15-8-4-13(19)5-9-15/h2-10H,1H3,(H,23,26).
What are the key properties of N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide?
N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide has a molecular weight of 424.22 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 10093810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).