1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine

C12H11BrF3N3 — CID 65484801

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine
SMILESCc1nn(-c2ccc(Br)cc2C(F)(F)F)c(C)c1N
InChIInChI=1S/C12H11BrF3N3/c1-6-11(17)7(2)19(18-6)10-4-3-8(13)5-9(10)12(14,15)16/h3-5H,17H2,1-2H3
InChIKeyJOEIGGFYUWHZLA-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.85
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine (PubChem CID 65484801) has the molecular formula C12H11BrF3N3 and a molecular weight of 334.14 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine
PubChem CID65484801
Molecular FormulaC12H11BrF3N3
Molecular Weight334.14 g/mol
Exact Mass333.01
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine
SMILESCc1nn(-c2ccc(Br)cc2C(F)(F)F)c(C)c1N
InChIInChI=1S/C12H11BrF3N3/c1-6-11(17)7(2)19(18-6)10-4-3-8(13)5-9(10)12(14,15)16/h3-5H,17H2,1-2H3
InChIKeyJOEIGGFYUWHZLA-UHFFFAOYSA-N
XLogP3.85
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine (CID 65484801) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine is Cc1nn(-c2ccc(Br)cc2C(F)(F)F)c(C)c1N.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine?
The InChIKey is JOEIGGFYUWHZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3/c1-6-11(17)7(2)19(18-6)10-4-3-8(13)5-9(10)12(14,15)16/h3-5H,17H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine has a molecular weight of 334.14 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-amine is sourced from PubChem (CID 65484801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).