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

C14H17BrF3N5O — CID 1001514

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cnn1C
InChIInChI=1S/C14H17BrF3N5O/c1-8-10(5-19-22(8)4)6-21(3)11(24)7-23-9(2)12(15)13(20-23)14(16,17)18/h5H,6-7H2,1-4H3
InChIKeyILSAGOMDMZZAGK-UHFFFAOYSA-N
MW408.22 g/mol
LogP2.67
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 1001514) has the molecular formula C14H17BrF3N5O and a molecular weight of 408.22 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID1001514
Molecular FormulaC14H17BrF3N5O
Molecular Weight408.22 g/mol
Exact Mass407.06
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cnn1C
InChIInChI=1S/C14H17BrF3N5O/c1-8-10(5-19-22(8)4)6-21(3)11(24)7-23-9(2)12(15)13(20-23)14(16,17)18/h5H,6-7H2,1-4H3
InChIKeyILSAGOMDMZZAGK-UHFFFAOYSA-N
XLogP2.67
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 1001514) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is Cc1c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cnn1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is ILSAGOMDMZZAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N5O/c1-8-10(5-19-22(8)4)6-21(3)11(24)7-23-9(2)12(15)13(20-23)14(16,17)18/h5H,6-7H2,1-4H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 408.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 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-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 1001514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).