2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide

C17H14Br2F3N5O2 — CID 19523233

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14Br2F3N5O2/c1-10-15(19)16(17(20,21)22)25-27(10)8-14(28)24-12-6-23-26(7-12)9-29-13-4-2-11(18)3-5-13/h2-7H,8-9H2,1H3,(H,24,28)
InChIKeyOYBWWTBOSPBMJZ-UHFFFAOYSA-N
MW537.13 g/mol
LogP4.61
Rot. Bonds6

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide (PubChem CID 19523233) has the molecular formula C17H14Br2F3N5O2 and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide
PubChem CID19523233
Molecular FormulaC17H14Br2F3N5O2
Molecular Weight537.13 g/mol
Exact Mass534.95
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14Br2F3N5O2/c1-10-15(19)16(17(20,21)22)25-27(10)8-14(28)24-12-6-23-26(7-12)9-29-13-4-2-11(18)3-5-13/h2-7H,8-9H2,1H3,(H,24,28)
InChIKeyOYBWWTBOSPBMJZ-UHFFFAOYSA-N
XLogP4.61
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.13
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522024
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
CID 19551897
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]acetamide
CID 19523514
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19523174
4-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266332
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489357
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide
CID 19523000
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19550158
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482242
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19550222
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19525380
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19408676

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide (CID 19523233) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cnn(COc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide?
The InChIKey is OYBWWTBOSPBMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2F3N5O2/c1-10-15(19)16(17(20,21)22)25-27(10)8-14(28)24-12-6-23-26(7-12)9-29-13-4-2-11(18)3-5-13/h2-7H,8-9H2,1H3,(H,24,28).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide has a molecular weight of 537.13 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19523233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).