5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde

C8H11F3N2OS — CID 143062455

IUPAC5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
SMILESCC(C)C1=NN(C=S)C(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2OS/c1-5(2)6-3-7(14,8(9,10)11)13(4-15)12-6/h4-5,14H,3H2,1-2H3
InChIKeyZJORAGQDTSUIEQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.91
Rot. Bonds2

About 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde

5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde (PubChem CID 143062455) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde.

Molecular Properties

Compound Name5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
PubChem CID143062455
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
SMILESCC(C)C1=NN(C=S)C(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3N2OS/c1-5(2)6-3-7(14,8(9,10)11)13(4-15)12-6/h4-5,14H,3H2,1-2H3
InChIKeyZJORAGQDTSUIEQ-UHFFFAOYSA-N
XLogP1.91
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde
CID 143062466
5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888092
cyclopropyl-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 6940824
tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 768878
[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 17088010
[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 768861
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 126070055
1-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenoxy)ethanone
CID 1298651
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713936
5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 4243342
3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 3951734

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
The IUPAC name of 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde (CID 143062455) is 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde.
What is the SMILES notation for 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
The canonical SMILES for 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde is CC(C)C1=NN(C=S)C(O)(C(F)(F)F)C1.
What is the InChIKey of 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
The InChIKey is ZJORAGQDTSUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c1-5(2)6-3-7(14,8(9,10)11)13(4-15)12-6/h4-5,14H,3H2,1-2H3.
What are the key properties of 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde?
5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde has a molecular weight of 240.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carbothialdehyde is sourced from PubChem (CID 143062455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).