[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine

C12H14FN3O2S — CID 165481482

IUPAC[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
SMILESCS(=O)(=O)c1cnn(Cc2ccc(CN)cc2F)c1
InChIInChI=1S/C12H14FN3O2S/c1-19(17,18)11-6-15-16(8-11)7-10-3-2-9(5-14)4-12(10)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyQQXGNFDAMHINPP-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.93
Rot. Bonds4

About [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine

[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine (PubChem CID 165481482) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
PubChem CID165481482
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
SMILESCS(=O)(=O)c1cnn(Cc2ccc(CN)cc2F)c1
InChIInChI=1S/C12H14FN3O2S/c1-19(17,18)11-6-15-16(8-11)7-10-3-2-9(5-14)4-12(10)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyQQXGNFDAMHINPP-UHFFFAOYSA-N
XLogP0.93
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine (CID 165481482) is [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine is CS(=O)(=O)c1cnn(Cc2ccc(CN)cc2F)c1.
What is the InChIKey of [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
The InChIKey is QQXGNFDAMHINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-19(17,18)11-6-15-16(8-11)7-10-3-2-9(5-14)4-12(10)13/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine?
[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine has a molecular weight of 283.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 165481482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).