1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea

C13H15FN4O2S — CID 71992291

IUPAC1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea
SMILESCS(=O)CCNC(=O)Nc1cc(F)ccc1-n1cccn1
InChIInChI=1S/C13H15FN4O2S/c1-21(20)8-6-15-13(19)17-11-9-10(14)3-4-12(11)18-7-2-5-16-18/h2-5,7,9H,6,8H2,1H3,(H2,15,17,19)
InChIKeyDOPIEFRRAXVEEF-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.51
Rot. Bonds5

About 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea

1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea (PubChem CID 71992291) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea.

Molecular Properties

Compound Name1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea
PubChem CID71992291
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea
SMILESCS(=O)CCNC(=O)Nc1cc(F)ccc1-n1cccn1
InChIInChI=1S/C13H15FN4O2S/c1-21(20)8-6-15-13(19)17-11-9-10(14)3-4-12(11)18-7-2-5-16-18/h2-5,7,9H,6,8H2,1H3,(H2,15,17,19)
InChIKeyDOPIEFRRAXVEEF-UHFFFAOYSA-N
XLogP1.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea?
The IUPAC name of 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea (CID 71992291) is 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea.
What is the SMILES notation for 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea?
The canonical SMILES for 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea is CS(=O)CCNC(=O)Nc1cc(F)ccc1-n1cccn1.
What is the InChIKey of 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea?
The InChIKey is DOPIEFRRAXVEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-21(20)8-6-15-13(19)17-11-9-10(14)3-4-12(11)18-7-2-5-16-18/h2-5,7,9H,6,8H2,1H3,(H2,15,17,19).
What are the key properties of 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea?
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea has a molecular weight of 310.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-methylsulfinylethyl)urea is sourced from PubChem (CID 71992291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).