1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole

C9H13F3N2O2S — CID 59356394

IUPAC1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C9H13F3N2O2S/c1-3-4-5-14-8(17(2,15)16)6-7(13-14)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyUJEZZHUWPNFEAI-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.11
Rot. Bonds4

About 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole

1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole (PubChem CID 59356394) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
PubChem CID59356394
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCCCCn1nc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C9H13F3N2O2S/c1-3-4-5-14-8(17(2,15)16)6-7(13-14)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyUJEZZHUWPNFEAI-UHFFFAOYSA-N
XLogP2.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole (CID 59356394) is 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole is CCCCn1nc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The InChIKey is UJEZZHUWPNFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c1-3-4-5-14-8(17(2,15)16)6-7(13-14)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole?
1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole has a molecular weight of 270.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59356394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).