3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde

C9H13F3N2OS — CID 143062466

IUPAC3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
SMILESCC(C)(C)C1=NN(C=S)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2OS/c1-7(2,3)6-4-8(15,9(10,11)12)14(5-16)13-6/h5,15H,4H2,1-3H3
InChIKeyQLHMLGZPJZUTRU-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.30
Rot. Bonds1

About 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde

3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde (PubChem CID 143062466) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde.

Molecular Properties

Compound Name3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
PubChem CID143062466
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
SMILESCC(C)(C)C1=NN(C=S)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2OS/c1-7(2,3)6-4-8(15,9(10,11)12)14(5-16)13-6/h5,15H,4H2,1-3H3
InChIKeyQLHMLGZPJZUTRU-UHFFFAOYSA-N
XLogP2.30
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
The IUPAC name of 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde (CID 143062466) is 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde.
What is the SMILES notation for 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
The canonical SMILES for 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde is CC(C)(C)C1=NN(C=S)C(O)(C(F)(F)F)C1.
What is the InChIKey of 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
The InChIKey is QLHMLGZPJZUTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-7(2,3)6-4-8(15,9(10,11)12)14(5-16)13-6/h5,15H,4H2,1-3H3.
What are the key properties of 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde has a molecular weight of 254.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde is sourced from PubChem (CID 143062466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).