2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate

C8H8FN3OS — CID 142619005

IUPAC2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate
SMILESCc1cc(C(=O)N=C=S)n(C(C)F)n1
InChIInChI=1S/C8H8FN3OS/c1-5-3-7(8(13)10-4-14)12(11-5)6(2)9/h3,6H,1-2H3
InChIKeyDKRPMAOGOXMTQA-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.92
Rot. Bonds2

About 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate

2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate (PubChem CID 142619005) has the molecular formula C8H8FN3OS and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate.

Molecular Properties

Compound Name2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate
PubChem CID142619005
Molecular FormulaC8H8FN3OS
Molecular Weight213.24 g/mol
Exact Mass213.04
IUPAC Name2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate
SMILESCc1cc(C(=O)N=C=S)n(C(C)F)n1
InChIInChI=1S/C8H8FN3OS/c1-5-3-7(8(13)10-4-14)12(11-5)6(2)9/h3,6H,1-2H3
InChIKeyDKRPMAOGOXMTQA-UHFFFAOYSA-N
XLogP1.92
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate?
The IUPAC name of 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate (CID 142619005) is 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate.
What is the SMILES notation for 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate?
The canonical SMILES for 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate is Cc1cc(C(=O)N=C=S)n(C(C)F)n1.
What is the InChIKey of 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate?
The InChIKey is DKRPMAOGOXMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3OS/c1-5-3-7(8(13)10-4-14)12(11-5)6(2)9/h3,6H,1-2H3.
What are the key properties of 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate?
2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate has a molecular weight of 213.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethyl)-5-methylpyrazole-3-carbonyl isothiocyanate is sourced from PubChem (CID 142619005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).