3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

C8H13ClN2O2S — CID 19576914

IUPAC3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClN2O2S/c1-6(2)4-11-5-8(7(3)10-11)14(9,12)13/h5-6H,4H2,1-3H3
InChIKeyXSNOCSNKESSTGM-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 19576914) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID19576914
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClN2O2S/c1-6(2)4-11-5-8(7(3)10-11)14(9,12)13/h5-6H,4H2,1-3H3
InChIKeyXSNOCSNKESSTGM-UHFFFAOYSA-N
XLogP1.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-Dimethylpyrazol-4-yl)sulfonyl-2-methylpiperidine
CID 6465895
1,3-Dimethyl-4-[(4-propylpiperazinyl)sulfonyl]pyrazole
CID 6466875
1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 4635707
1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 13342783
3-Methyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
CID 19620090
N-cyclopentyl-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 6468008
1-ethyl-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 22203950
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
CID 2794561
1-Ethyl-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 6485338
1-(difluoromethyl)-3-methyl-1H-pyrazole-4-sulfonyl chloride
CID 6485422
1-Ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride
CID 17024580
1,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 17024754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (CID 19576914) is 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is Cc1nn(CC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is XSNOCSNKESSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-6(2)4-11-5-8(7(3)10-11)14(9,12)13/h5-6H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 19576914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).