4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole

C12H22N2O2S — CID 170182466

IUPAC4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole
SMILESCCC(C)c1cnn(CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C12H22N2O2S/c1-5-11(4)12-8-13-14(9-12)6-7-17(15,16)10(2)3/h8-11H,5-7H2,1-4H3
InChIKeyQPVZQBJBEWCENI-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.22
Rot. Bonds6

About 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole

4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole (PubChem CID 170182466) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole
PubChem CID170182466
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole
SMILESCCC(C)c1cnn(CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C12H22N2O2S/c1-5-11(4)12-8-13-14(9-12)6-7-17(15,16)10(2)3/h8-11H,5-7H2,1-4H3
InChIKeyQPVZQBJBEWCENI-UHFFFAOYSA-N
XLogP2.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The IUPAC name of 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole (CID 170182466) is 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole.
What is the SMILES notation for 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The canonical SMILES for 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole is CCC(C)c1cnn(CCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The InChIKey is QPVZQBJBEWCENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-11(4)12-8-13-14(9-12)6-7-17(15,16)10(2)3/h8-11H,5-7H2,1-4H3.
What are the key properties of 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole has a molecular weight of 258.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(2-propan-2-ylsulfonylethyl)pyrazole is sourced from PubChem (CID 170182466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).