3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride

C8H12FN3O3S — CID 167871200

IUPAC3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
SMILESCCCCNC(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C8H12FN3O3S/c1-2-3-4-10-8(13)6-5-7(12-11-6)16(9,14)15/h5H,2-4H2,1H3,(H,10,13)(H,11,12)
InChIKeyQGWUEFNTPDQKSB-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.60
Rot. Bonds5

About 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride

3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride (PubChem CID 167871200) has the molecular formula C8H12FN3O3S and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
PubChem CID167871200
Molecular FormulaC8H12FN3O3S
Molecular Weight249.27 g/mol
Exact Mass249.06
IUPAC Name3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
SMILESCCCCNC(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C8H12FN3O3S/c1-2-3-4-10-8(13)6-5-7(12-11-6)16(9,14)15/h5H,2-4H2,1H3,(H,10,13)(H,11,12)
InChIKeyQGWUEFNTPDQKSB-UHFFFAOYSA-N
XLogP0.60
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The IUPAC name of 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride (CID 167871200) is 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The canonical SMILES for 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride is CCCCNC(=O)c1cc(S(=O)(=O)F)[nH]n1.
What is the InChIKey of 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The InChIKey is QGWUEFNTPDQKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O3S/c1-2-3-4-10-8(13)6-5-7(12-11-6)16(9,14)15/h5H,2-4H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride has a molecular weight of 249.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride is sourced from PubChem (CID 167871200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).