2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide

C13H12BrF6N5O — CID 110278313

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H12BrF6N5O/c1-6-9(14)10(13(18,19)20)23-25(6)7(2)11(26)22-8-3-21-24(4-8)5-12(15,16)17/h3-4,7H,5H2,1-2H3,(H,22,26)
InChIKeyIRHUSWMTXQVGQG-UHFFFAOYSA-N
MW448.17 g/mol
LogP3.93
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide (PubChem CID 110278313) has the molecular formula C13H12BrF6N5O and a molecular weight of 448.17 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
PubChem CID110278313
Molecular FormulaC13H12BrF6N5O
Molecular Weight448.17 g/mol
Exact Mass447.01
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C13H12BrF6N5O/c1-6-9(14)10(13(18,19)20)23-25(6)7(2)11(26)22-8-3-21-24(4-8)5-12(15,16)17/h3-4,7H,5H2,1-2H3,(H,22,26)
InChIKeyIRHUSWMTXQVGQG-UHFFFAOYSA-N
XLogP3.93
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532573
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
CID 19538358
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
CID 110279312
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(ethoxymethyl)pyrazol-4-yl]propanamide
CID 19532067
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]propanamide
CID 110280816
2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butanamide
CID 110278355
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]propanamide
CID 19532065
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532503
4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
CID 4770975

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide (CID 110278313) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The InChIKey is IRHUSWMTXQVGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF6N5O/c1-6-9(14)10(13(18,19)20)23-25(6)7(2)11(26)22-8-3-21-24(4-8)5-12(15,16)17/h3-4,7H,5H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide has a molecular weight of 448.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 110278313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).