[[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite

C7H5BrF4N4O — CID 177155445

IUPAC[[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite
SMILESCC(n1nc(Br)c(C#N)c1NOF)C(F)(F)F
InChIInChI=1S/C7H5BrF4N4O/c1-3(7(9,10)11)16-6(15-17-12)4(2-13)5(8)14-16/h3,15H,1H3
InChIKeyLJNMVDPFLZZDOO-UHFFFAOYSA-N
MW317.04 g/mol
LogP2.87
Rot. Bonds3

About [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite

[[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite (PubChem CID 177155445) has the molecular formula C7H5BrF4N4O and a molecular weight of 317.04 g/mol. Its IUPAC name is [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite.

Molecular Properties

Compound Name[[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite
PubChem CID177155445
Molecular FormulaC7H5BrF4N4O
Molecular Weight317.04 g/mol
Exact Mass315.96
IUPAC Name[[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite
SMILESCC(n1nc(Br)c(C#N)c1NOF)C(F)(F)F
InChIInChI=1S/C7H5BrF4N4O/c1-3(7(9,10)11)16-6(15-17-12)4(2-13)5(8)14-16/h3,15H,1H3
InChIKeyLJNMVDPFLZZDOO-UHFFFAOYSA-N
XLogP2.87
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.04
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite?
The IUPAC name of [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite (CID 177155445) is [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite.
What is the SMILES notation for [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite?
The canonical SMILES for [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite is CC(n1nc(Br)c(C#N)c1NOF)C(F)(F)F.
What is the InChIKey of [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite?
The InChIKey is LJNMVDPFLZZDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF4N4O/c1-3(7(9,10)11)16-6(15-17-12)4(2-13)5(8)14-16/h3,15H,1H3.
What are the key properties of [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite?
[[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite has a molecular weight of 317.04 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]amino] hypofluorite is sourced from PubChem (CID 177155445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).