2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

C9H7F3N4S — CID 62409469

IUPAC2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1cc(-n2[nH]c(C(F)(F)F)cc2=S)ncn1
InChIInChI=1S/C9H7F3N4S/c1-5-2-7(14-4-13-5)16-8(17)3-6(15-16)9(10,11)12/h2-4,15H,1H3
InChIKeyOWQHTTONXJZPGG-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.65
Rot. Bonds1

About 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 62409469) has the molecular formula C9H7F3N4S and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID62409469
Molecular FormulaC9H7F3N4S
Molecular Weight260.24 g/mol
Exact Mass260.03
IUPAC Name2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1cc(-n2[nH]c(C(F)(F)F)cc2=S)ncn1
InChIInChI=1S/C9H7F3N4S/c1-5-2-7(14-4-13-5)16-8(17)3-6(15-16)9(10,11)12/h2-4,15H,1H3
InChIKeyOWQHTTONXJZPGG-UHFFFAOYSA-N
XLogP2.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 62409469) is 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is Cc1cc(-n2[nH]c(C(F)(F)F)cc2=S)ncn1.
What is the InChIKey of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is OWQHTTONXJZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S/c1-5-2-7(14-4-13-5)16-8(17)3-6(15-16)9(10,11)12/h2-4,15H,1H3.
What are the key properties of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 260.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 62409469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).