1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole

C14H17FN2OS — CID 64779152

IUPAC1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole
SMILESCCC(C)n1ccc(CS(=O)c2ccccc2F)n1
InChIInChI=1S/C14H17FN2OS/c1-3-11(2)17-9-8-12(16-17)10-19(18)14-7-5-4-6-13(14)15/h4-9,11H,3,10H2,1-2H3
InChIKeyQRYBDATWFHCLAO-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.30
Rot. Bonds5

About 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole

1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole (PubChem CID 64779152) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole
PubChem CID64779152
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole
SMILESCCC(C)n1ccc(CS(=O)c2ccccc2F)n1
InChIInChI=1S/C14H17FN2OS/c1-3-11(2)17-9-8-12(16-17)10-19(18)14-7-5-4-6-13(14)15/h4-9,11H,3,10H2,1-2H3
InChIKeyQRYBDATWFHCLAO-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole?
The IUPAC name of 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole (CID 64779152) is 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole.
What is the SMILES notation for 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole?
The canonical SMILES for 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole is CCC(C)n1ccc(CS(=O)c2ccccc2F)n1.
What is the InChIKey of 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole?
The InChIKey is QRYBDATWFHCLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-3-11(2)17-9-8-12(16-17)10-19(18)14-7-5-4-6-13(14)15/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole?
1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole has a molecular weight of 280.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(2-fluorophenyl)sulfinylmethyl]pyrazole is sourced from PubChem (CID 64779152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).