N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine

C5H4F3N3OS — CID 141017916

IUPACN-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine
SMILESC=Nc1[nH]ncc1S(=O)C(F)(F)F
InChIInChI=1S/C5H4F3N3OS/c1-9-4-3(2-10-11-4)13(12)5(6,7)8/h2H,1H2,(H,10,11)
InChIKeyBPPKYOZJTLBBCO-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.37
Rot. Bonds2

About N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine

N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine (PubChem CID 141017916) has the molecular formula C5H4F3N3OS and a molecular weight of 211.17 g/mol. Its IUPAC name is N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine.

Molecular Properties

Compound NameN-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine
PubChem CID141017916
Molecular FormulaC5H4F3N3OS
Molecular Weight211.17 g/mol
Exact Mass211.00
IUPAC NameN-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine
SMILESC=Nc1[nH]ncc1S(=O)C(F)(F)F
InChIInChI=1S/C5H4F3N3OS/c1-9-4-3(2-10-11-4)13(12)5(6,7)8/h2H,1H2,(H,10,11)
InChIKeyBPPKYOZJTLBBCO-UHFFFAOYSA-N
XLogP1.37
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine?
The IUPAC name of N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine (CID 141017916) is N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine.
What is the SMILES notation for N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine?
The canonical SMILES for N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine is C=Nc1[nH]ncc1S(=O)C(F)(F)F.
What is the InChIKey of N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine?
The InChIKey is BPPKYOZJTLBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3OS/c1-9-4-3(2-10-11-4)13(12)5(6,7)8/h2H,1H2,(H,10,11).
What are the key properties of N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine?
N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine has a molecular weight of 211.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethylsulfinyl)-1H-pyrazol-5-yl]methanimine is sourced from PubChem (CID 141017916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).