1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine

C12H12BrF3N4 — CID 115320075

IUPAC1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine
SMILESNc1cnn(CCNc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N4/c13-8-1-2-11(10(5-8)12(14,15)16)18-3-4-20-7-9(17)6-19-20/h1-2,5-7,18H,3-4,17H2
InChIKeyGHMVVNFALAOOBJ-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.36
Rot. Bonds4

About 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine

1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine (PubChem CID 115320075) has the molecular formula C12H12BrF3N4 and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine
PubChem CID115320075
Molecular FormulaC12H12BrF3N4
Molecular Weight349.15 g/mol
Exact Mass348.02
IUPAC Name1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine
SMILESNc1cnn(CCNc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N4/c13-8-1-2-11(10(5-8)12(14,15)16)18-3-4-20-7-9(17)6-19-20/h1-2,5-7,18H,3-4,17H2
InChIKeyGHMVVNFALAOOBJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine?
The IUPAC name of 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine (CID 115320075) is 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine.
What is the SMILES notation for 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine?
The canonical SMILES for 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine is Nc1cnn(CCNc2ccc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine?
The InChIKey is GHMVVNFALAOOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4/c13-8-1-2-11(10(5-8)12(14,15)16)18-3-4-20-7-9(17)6-19-20/h1-2,5-7,18H,3-4,17H2.
What are the key properties of 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine?
1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine has a molecular weight of 349.15 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-bromo-2-(trifluoromethyl)anilino]ethyl]pyrazol-4-amine is sourced from PubChem (CID 115320075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).