1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde

C6H5F3N2S — CID 175261994

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
SMILESCn1nc(C(F)(F)F)cc1C=S
InChIInChI=1S/C6H5F3N2S/c1-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3
InChIKeyHVADHQZHYDPDBG-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.79
Rot. Bonds1

About 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde

1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde (PubChem CID 175261994) has the molecular formula C6H5F3N2S and a molecular weight of 194.18 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
PubChem CID175261994
Molecular FormulaC6H5F3N2S
Molecular Weight194.18 g/mol
Exact Mass194.01
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
SMILESCn1nc(C(F)(F)F)cc1C=S
InChIInChI=1S/C6H5F3N2S/c1-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3
InChIKeyHVADHQZHYDPDBG-UHFFFAOYSA-N
XLogP1.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde (CID 175261994) is 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde is Cn1nc(C(F)(F)F)cc1C=S.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
The InChIKey is HVADHQZHYDPDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2S/c1-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde has a molecular weight of 194.18 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde is sourced from PubChem (CID 175261994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).