3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride

C8H12FN3O3S — CID 167844163

IUPAC3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
SMILESCC(C)N(C)C(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C8H12FN3O3S/c1-5(2)12(3)8(13)6-4-7(11-10-6)16(9,14)15/h4-5H,1-3H3,(H,10,11)
InChIKeyVAFLKMRWYMLUEN-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.55
Rot. Bonds3

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

3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride (PubChem CID 167844163) has the molecular formula C8H12FN3O3S and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
PubChem CID167844163
Molecular FormulaC8H12FN3O3S
Molecular Weight249.27 g/mol
Exact Mass249.06
IUPAC Name3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride
SMILESCC(C)N(C)C(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C8H12FN3O3S/c1-5(2)12(3)8(13)6-4-7(11-10-6)16(9,14)15/h4-5H,1-3H3,(H,10,11)
InChIKeyVAFLKMRWYMLUEN-UHFFFAOYSA-N
XLogP0.55
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 167746392
CID 167746392
CID 167752130
CID 167752130
CID 167813077
CID 167813077
CID 167815771
CID 167815771
CID 167815953
CID 167815953
CID 167847959
CID 167847959
CID 167871200
CID 167871200
CID 167984499
CID 167984499
CID 175653433
CID 175653433

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
The IUPAC name of 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride (CID 167844163) is 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
The canonical SMILES for 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride is CC(C)N(C)C(=O)c1cc(S(=O)(=O)F)[nH]n1.
What is the InChIKey of 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
The InChIKey is VAFLKMRWYMLUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O3S/c1-5(2)12(3)8(13)6-4-7(11-10-6)16(9,14)15/h4-5H,1-3H3,(H,10,11).
What are the key properties of 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride?
3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride has a molecular weight of 249.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)carbamoyl]-1H-pyrazole-5-sulfonyl fluoride is sourced from PubChem (CID 167844163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).