4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine

C6H7BrF3N3 — CID 131115100

IUPAC4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCc1nn(CC(F)(F)F)c(N)c1Br
InChIInChI=1S/C6H7BrF3N3/c1-3-4(7)5(11)13(12-3)2-6(8,9)10/h2,11H2,1H3
InChIKeyJCGMUADMIOTPCF-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.10
Rot. Bonds1

About 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine

4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 131115100) has the molecular formula C6H7BrF3N3 and a molecular weight of 258.04 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID131115100
Molecular FormulaC6H7BrF3N3
Molecular Weight258.04 g/mol
Exact Mass256.98
IUPAC Name4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCc1nn(CC(F)(F)F)c(N)c1Br
InChIInChI=1S/C6H7BrF3N3/c1-3-4(7)5(11)13(12-3)2-6(8,9)10/h2,11H2,1H3
InChIKeyJCGMUADMIOTPCF-UHFFFAOYSA-N
XLogP2.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 131115100) is 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine is Cc1nn(CC(F)(F)F)c(N)c1Br.
What is the InChIKey of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is JCGMUADMIOTPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3/c1-3-4(7)5(11)13(12-3)2-6(8,9)10/h2,11H2,1H3.
What are the key properties of 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine?
4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 258.04 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 131115100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).