1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride

C11H18Cl2N2O2S — CID 82919096

IUPAC1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCCC(C)n1nc(CC(C)C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H18Cl2N2O2S/c1-5-8(4)15-11(12)10(18(13,16)17)9(14-15)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeySUFDXEVVVSMNGO-UHFFFAOYSA-N
MW313.25 g/mol
LogP3.63
Rot. Bonds5

About 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride

1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 82919096) has the molecular formula C11H18Cl2N2O2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID82919096
Molecular FormulaC11H18Cl2N2O2S
Molecular Weight313.25 g/mol
Exact Mass312.05
IUPAC Name1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCCC(C)n1nc(CC(C)C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H18Cl2N2O2S/c1-5-8(4)15-11(12)10(18(13,16)17)9(14-15)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeySUFDXEVVVSMNGO-UHFFFAOYSA-N
XLogP3.63
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride (CID 82919096) is 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride is CCC(C)n1nc(CC(C)C)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is SUFDXEVVVSMNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2N2O2S/c1-5-8(4)15-11(12)10(18(13,16)17)9(14-15)6-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 313.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82919096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).