4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine

C6H7BrF3N3 — CID 64553567

IUPAC4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine
SMILESNc1nn(CCC(F)(F)F)cc1Br
InChIInChI=1S/C6H7BrF3N3/c7-4-3-13(12-5(4)11)2-1-6(8,9)10/h3H,1-2H2,(H2,11,12)
InChIKeyRBXMNYVPGGGWQJ-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.18
Rot. Bonds2

About 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine

4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine (PubChem CID 64553567) has the molecular formula C6H7BrF3N3 and a molecular weight of 258.04 g/mol. Its IUPAC name is 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine
PubChem CID64553567
Molecular FormulaC6H7BrF3N3
Molecular Weight258.04 g/mol
Exact Mass256.98
IUPAC Name4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine
SMILESNc1nn(CCC(F)(F)F)cc1Br
InChIInChI=1S/C6H7BrF3N3/c7-4-3-13(12-5(4)11)2-1-6(8,9)10/h3H,1-2H2,(H2,11,12)
InChIKeyRBXMNYVPGGGWQJ-UHFFFAOYSA-N
XLogP2.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine?
The IUPAC name of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine (CID 64553567) is 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine is Nc1nn(CCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine?
The InChIKey is RBXMNYVPGGGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3/c7-4-3-13(12-5(4)11)2-1-6(8,9)10/h3H,1-2H2,(H2,11,12).
What are the key properties of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine?
4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine has a molecular weight of 258.04 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazol-3-amine is sourced from PubChem (CID 64553567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).