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

C6H4F3N3O — CID 83915481

IUPAC3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C6H4F3N3O/c1-12-4(6(7,8)9)2-5(11-12)10-3-13/h2H,1H3
InChIKeyBWFFZTPTRINLAX-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.41
Rot. Bonds1

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

3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 83915481) has the molecular formula C6H4F3N3O and a molecular weight of 191.11 g/mol. Its IUPAC name is 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID83915481
Molecular FormulaC6H4F3N3O
Molecular Weight191.11 g/mol
Exact Mass191.03
IUPAC Name3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C6H4F3N3O/c1-12-4(6(7,8)9)2-5(11-12)10-3-13/h2H,1H3
InChIKeyBWFFZTPTRINLAX-UHFFFAOYSA-N
XLogP1.41
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-1H-pyrazol-3-amine
CID 7017747
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-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
3-Hydrazino-1-methyl-5-trifluoromethylpyrazole
CID 22912803
5-Fluoro-1-methyl-3-(trifluoromethyl)pyrazole
CID 22934884

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole (CID 83915481) is 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(N=C=O)cc1C(F)(F)F.
What is the InChIKey of 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is BWFFZTPTRINLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O/c1-12-4(6(7,8)9)2-5(11-12)10-3-13/h2H,1H3.
What are the key properties of 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole?
3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 191.11 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 83915481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).