3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole

C9H8F3N3OS — CID 164560025

IUPAC3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(N=C=S)nn1[C@@H]1CCOC1
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)7-3-8(13-5-17)14-15(7)6-1-2-16-4-6/h3,6H,1-2,4H2/t6-/m1/s1
InChIKeyZJQNXQFWBZBHNU-ZCFIWIBFSA-N
MW263.24 g/mol
LogP2.60
Rot. Bonds2

About 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole

3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole (PubChem CID 164560025) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole
PubChem CID164560025
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(N=C=S)nn1[C@@H]1CCOC1
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)7-3-8(13-5-17)14-15(7)6-1-2-16-4-6/h3,6H,1-2,4H2/t6-/m1/s1
InChIKeyZJQNXQFWBZBHNU-ZCFIWIBFSA-N
XLogP2.60
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Oxolan-3-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-amine
CID 157042084
3-Isothiocyanato-1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazole
CID 157042148
3-Isothiocyanato-1-(oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazole
CID 157042271
1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-amine
CID 157042382
1-[(3R)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-amine
CID 157042485
1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazol-3-amine
CID 164558728
3-isothiocyanato-1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 164559605
3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 164560300
1-(Oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-amine
CID 166834016
3-Isothiocyanato-1-(oxan-4-yl)-5-(trifluoromethyl)pyrazole
CID 166834018
5-(1,1-difluoroethyl)-1-[(3R)-oxolan-3-yl]pyrazol-3-amine
CID 167534907
5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-amine
CID 167555491

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole (CID 164560025) is 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(N=C=S)nn1[C@@H]1CCOC1.
What is the InChIKey of 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole?
The InChIKey is ZJQNXQFWBZBHNU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c10-9(11,12)7-3-8(13-5-17)14-15(7)6-1-2-16-4-6/h3,6H,1-2,4H2/t6-/m1/s1.
What are the key properties of 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole?
3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole has a molecular weight of 263.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164560025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).