3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride

C13H22ClN3O3S — CID 103465535

IUPAC3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)NCC(C)(C)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-5-7-9-11(21(14,19)20)10(17-16-9)12(18)15-8-13(3,4)6-2/h5-8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyFKXBOVHBLOMXBW-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.46
Rot. Bonds7

About 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride

3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 103465535) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID103465535
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)NCC(C)(C)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-5-7-9-11(21(14,19)20)10(17-16-9)12(18)15-8-13(3,4)6-2/h5-8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyFKXBOVHBLOMXBW-UHFFFAOYSA-N
XLogP2.46
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 104766638
3-(2,2-difluoroethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 113304100
N-(2,2-dimethylbutyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 103465781
N-(2,2-dimethylpropyl)-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387817
3-(2-ethoxyethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371335
5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65372389
3-(cyclohexylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65367058
3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371724
5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65397482
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354
3-(oxolan-3-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 80715856
3-[cyclopropyl(propyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65370323

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride (CID 103465535) is 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride is CCCc1[nH]nc(C(=O)NCC(C)(C)CC)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is FKXBOVHBLOMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-5-7-9-11(21(14,19)20)10(17-16-9)12(18)15-8-13(3,4)6-2/h5-8H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 103465535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).