3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride

C9H14FN3O3S — CID 167815771

IUPAC3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
SMILESCCC(CC)NC(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C9H14FN3O3S/c1-3-6(4-2)11-9(14)7-5-8(13-12-7)17(10,15)16/h5-6H,3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyRORGWZMSJACXBA-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.99
Rot. Bonds5

About 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride

3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride (PubChem CID 167815771) has the molecular formula C9H14FN3O3S and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
PubChem CID167815771
Molecular FormulaC9H14FN3O3S
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
SMILESCCC(CC)NC(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C9H14FN3O3S/c1-3-6(4-2)11-9(14)7-5-8(13-12-7)17(10,15)16/h5-6H,3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyRORGWZMSJACXBA-UHFFFAOYSA-N
XLogP0.99
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butyl(ethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
CID 167746392
3-(dipropylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
CID 167752130
3-(cyclobutylmethylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
CID 167813077
3-(3,3-dimethylmorpholine-4-carbonyl)-1H-pyrazole-5-sulfonyl fluoride
CID 167815953
3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
CID 167844163
3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
CID 167847959
3-(butylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
CID 167871200
3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
CID 167984499
N-(2-hydroxyethyl)-5-sulfamoyl-1H-pyrazole-3-carboxamide
CID 175653433

Frequently Asked Questions

What is the IUPAC name of 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The IUPAC name of 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride (CID 167815771) is 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The canonical SMILES for 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride is CCC(CC)NC(=O)c1cc(S(=O)(=O)F)[nH]n1.
What is the InChIKey of 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The InChIKey is RORGWZMSJACXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O3S/c1-3-6(4-2)11-9(14)7-5-8(13-12-7)17(10,15)16/h5-6H,3-4H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride has a molecular weight of 263.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride is sourced from PubChem (CID 167815771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).