4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate

C8H8FN3OS — CID 175041261

IUPAC4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate
SMILESCCCc1[nH]nc(C(=O)N=C=S)c1F
InChIInChI=1S/C8H8FN3OS/c1-2-3-5-6(9)7(12-11-5)8(13)10-4-14/h2-3H2,1H3,(H,11,12)
InChIKeyWCRVOSMNMIRTPU-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.74
Rot. Bonds3

About 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate

4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate (PubChem CID 175041261) has the molecular formula C8H8FN3OS and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate.

Molecular Properties

Compound Name4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate
PubChem CID175041261
Molecular FormulaC8H8FN3OS
Molecular Weight213.24 g/mol
Exact Mass213.04
IUPAC Name4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate
SMILESCCCc1[nH]nc(C(=O)N=C=S)c1F
InChIInChI=1S/C8H8FN3OS/c1-2-3-5-6(9)7(12-11-5)8(13)10-4-14/h2-3H2,1H3,(H,11,12)
InChIKeyWCRVOSMNMIRTPU-UHFFFAOYSA-N
XLogP1.74
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate?
The IUPAC name of 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate (CID 175041261) is 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate.
What is the SMILES notation for 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate?
The canonical SMILES for 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate is CCCc1[nH]nc(C(=O)N=C=S)c1F.
What is the InChIKey of 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate?
The InChIKey is WCRVOSMNMIRTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3OS/c1-2-3-5-6(9)7(12-11-5)8(13)10-4-14/h2-3H2,1H3,(H,11,12).
What are the key properties of 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate?
4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate has a molecular weight of 213.24 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-propyl-1H-pyrazole-3-carbonyl isothiocyanate is sourced from PubChem (CID 175041261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).