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

C16H21BrF3N5O — CID 4769036

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCCn1nc(C)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C
InChIInChI=1S/C16H21BrF3N5O/c1-6-24-10(3)12(9(2)21-24)7-23(5)13(26)8-25-11(4)14(17)15(22-25)16(18,19)20/h6-8H2,1-5H3
InChIKeyJWGKYADAIGZPTP-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.46
Rot. Bonds5

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 4769036) has the molecular formula C16H21BrF3N5O and a molecular weight of 436.28 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID4769036
Molecular FormulaC16H21BrF3N5O
Molecular Weight436.28 g/mol
Exact Mass435.09
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCCn1nc(C)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C
InChIInChI=1S/C16H21BrF3N5O/c1-6-24-10(3)12(9(2)21-24)7-23(5)13(26)8-25-11(4)14(17)15(22-25)16(18,19)20/h6-8H2,1-5H3
InChIKeyJWGKYADAIGZPTP-UHFFFAOYSA-N
XLogP3.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.46
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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 4769036) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is CCn1nc(C)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is JWGKYADAIGZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N5O/c1-6-24-10(3)12(9(2)21-24)7-23(5)13(26)8-25-11(4)14(17)15(22-25)16(18,19)20/h6-8H2,1-5H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 436.28 g/mol, XLogP of 3.46, 5 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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 4769036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).