3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride

C7H7F4N3O3S — CID 167847959

IUPAC3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
SMILESCN(CC(F)(F)F)C(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C7H7F4N3O3S/c1-14(3-7(8,9)10)6(15)4-2-5(13-12-4)18(11,16)17/h2H,3H2,1H3,(H,12,13)
InChIKeyDHQHMKVEPSLGIA-UHFFFAOYSA-N
MW289.21 g/mol
LogP0.70
Rot. Bonds3

About 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride

3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride (PubChem CID 167847959) has the molecular formula C7H7F4N3O3S and a molecular weight of 289.21 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
PubChem CID167847959
Molecular FormulaC7H7F4N3O3S
Molecular Weight289.21 g/mol
Exact Mass289.01
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
SMILESCN(CC(F)(F)F)C(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C7H7F4N3O3S/c1-14(3-7(8,9)10)6(15)4-2-5(13-12-4)18(11,16)17/h2H,3H2,1H3,(H,12,13)
InChIKeyDHQHMKVEPSLGIA-UHFFFAOYSA-N
XLogP0.70
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 164012621
CID 167746392
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CID 167752130
CID 167752130
CID 167813077
CID 167813077
CID 167815771
CID 167815771
CID 167815953
CID 167815953
CID 167844163
CID 167844163
CID 167871200
CID 167871200
CID 167984499
CID 167984499

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride (CID 167847959) is 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride is CN(CC(F)(F)F)C(=O)c1cc(S(=O)(=O)F)[nH]n1.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
The InChIKey is DHQHMKVEPSLGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4N3O3S/c1-14(3-7(8,9)10)6(15)4-2-5(13-12-4)18(11,16)17/h2H,3H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride has a molecular weight of 289.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride is sourced from PubChem (CID 167847959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).