N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C18H13BrF3N3O — CID 2810235

IUPACN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccccc1
InChIInChI=1S/C18H13BrF3N3O/c1-25-16(23-17(26)12-5-3-2-4-6-12)14(15(24-25)18(20,21)22)11-7-9-13(19)10-8-11/h2-10H,1H3,(H,23,26)
InChIKeyIPKORDUMUWDMBC-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.12
Rot. Bonds3

About N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 2810235) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID2810235
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccccc1
InChIInChI=1S/C18H13BrF3N3O/c1-25-16(23-17(26)12-5-3-2-4-6-12)14(15(24-25)18(20,21)22)11-7-9-13(19)10-8-11/h2-10H,1H3,(H,23,26)
InChIKeyIPKORDUMUWDMBC-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 2810235) is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is IPKORDUMUWDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c1-25-16(23-17(26)12-5-3-2-4-6-12)14(15(24-25)18(20,21)22)11-7-9-13(19)10-8-11/h2-10H,1H3,(H,23,26).
What are the key properties of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 424.22 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 2810235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).