3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride

C10H16FN3O3S — CID 167984499

IUPAC3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
SMILESCC(C)(C)CCNC(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C10H16FN3O3S/c1-10(2,3)4-5-12-9(15)7-6-8(14-13-7)18(11,16)17/h6H,4-5H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyJSZACEKDBXQRDO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.23
Rot. Bonds4

About 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride

3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride (PubChem CID 167984499) has the molecular formula C10H16FN3O3S and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
PubChem CID167984499
Molecular FormulaC10H16FN3O3S
Molecular Weight277.32 g/mol
Exact Mass277.09
IUPAC Name3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
SMILESCC(C)(C)CCNC(=O)c1cc(S(=O)(=O)F)[nH]n1
InChIInChI=1S/C10H16FN3O3S/c1-10(2,3)4-5-12-9(15)7-6-8(14-13-7)18(11,16)17/h6H,4-5H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyJSZACEKDBXQRDO-UHFFFAOYSA-N
XLogP1.23
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.23
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-(pentan-3-ylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride
CID 167815771
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
N-(2-hydroxyethyl)-5-sulfamoyl-1H-pyrazole-3-carboxamide
CID 175653433

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The IUPAC name of 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride (CID 167984499) is 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The canonical SMILES for 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride is CC(C)(C)CCNC(=O)c1cc(S(=O)(=O)F)[nH]n1.
What is the InChIKey of 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
The InChIKey is JSZACEKDBXQRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O3S/c1-10(2,3)4-5-12-9(15)7-6-8(14-13-7)18(11,16)17/h6H,4-5H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride?
3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride has a molecular weight of 277.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylcarbamoyl)-1H-pyrazole-5-sulfonyl fluoride is sourced from PubChem (CID 167984499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).