2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline

C12H14FN3O2S — CID 43717698

IUPAC2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
SMILESCc1[nH]ncc1CNc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H14FN3O2S/c1-8-9(7-15-16-8)6-14-12-5-10(19(2,17)18)3-4-11(12)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyHRZJMTXOZIVYQF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.87
Rot. Bonds4

About 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline

2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline (PubChem CID 43717698) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
PubChem CID43717698
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
SMILESCc1[nH]ncc1CNc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H14FN3O2S/c1-8-9(7-15-16-8)6-14-12-5-10(19(2,17)18)3-4-11(12)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyHRZJMTXOZIVYQF-UHFFFAOYSA-N
XLogP1.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663705
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
3-amino-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
CID 54982423
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 79768914
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 66410951

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline (CID 43717698) is 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline is Cc1[nH]ncc1CNc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
The InChIKey is HRZJMTXOZIVYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-8-9(7-15-16-8)6-14-12-5-10(19(2,17)18)3-4-11(12)13/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline?
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline has a molecular weight of 283.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 43717698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).