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

C13H11BrF3N3O — CID 2809601

IUPACN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H11BrF3N3O/c1-7(21)18-12-10(8-3-5-9(14)6-4-8)11(13(15,16)17)19-20(12)2/h3-6H,1-2H3,(H,18,21)
InChIKeyPFPFAHQPOHKYJK-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.83
Rot. Bonds2

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

N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide (PubChem CID 2809601) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide
PubChem CID2809601
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H11BrF3N3O/c1-7(21)18-12-10(8-3-5-9(14)6-4-8)11(13(15,16)17)19-20(12)2/h3-6H,1-2H3,(H,18,21)
InChIKeyPFPFAHQPOHKYJK-UHFFFAOYSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.83
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]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide (CID 2809601) is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide is CC(=O)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C.
What is the InChIKey of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide?
The InChIKey is PFPFAHQPOHKYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-7(21)18-12-10(8-3-5-9(14)6-4-8)11(13(15,16)17)19-20(12)2/h3-6H,1-2H3,(H,18,21).
What are the key properties of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide?
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide has a molecular weight of 362.15 g/mol, XLogP of 3.83, 2 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]acetamide is sourced from PubChem (CID 2809601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).