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

C6H4F3N3S — CID 56604766

IUPAC5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1N=C=S
InChIInChI=1S/C6H4F3N3S/c1-12-5(10-3-13)2-4(11-12)6(7,8)9/h2H,1H3
InChIKeyNLPOEUBQRRWGMV-UHFFFAOYSA-N
MW207.18 g/mol
LogP2.17
Rot. Bonds1

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

5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 56604766) has the molecular formula C6H4F3N3S and a molecular weight of 207.18 g/mol. Its IUPAC name is 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID56604766
Molecular FormulaC6H4F3N3S
Molecular Weight207.18 g/mol
Exact Mass207.01
IUPAC Name5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1N=C=S
InChIInChI=1S/C6H4F3N3S/c1-12-5(10-3-13)2-4(11-12)6(7,8)9/h2H,1H3
InChIKeyNLPOEUBQRRWGMV-UHFFFAOYSA-N
XLogP2.17
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,3-Dimethyl-1H-pyrazol-5-amine
CID 520721
5-Isothiocyanato-1,3-dimethyl-1H-pyrazole
CID 10654427
5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine
CID 19622835
1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 19623303
1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 22912798
1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine hydrochloride
CID 90482949
5-(difluoromethyl)-1-methyl-1H-pyrazol-3-amine hydrochloride
CID 132349385
3-(difluoromethyl)-4-fluoro-1-methyl-1H-pyrazol-5-amine
CID 149745032
7-Methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione
CID 10977908
3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-amine
CID 45600694
1-(2,2-difluoroethyl)-5-methyl-1H-pyrazol-3-amine
CID 19622837
1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 19623304

Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole (CID 56604766) is 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1N=C=S.
What is the InChIKey of 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is NLPOEUBQRRWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3S/c1-12-5(10-3-13)2-4(11-12)6(7,8)9/h2H,1H3.
What are the key properties of 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole?
5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 207.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 56604766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).