4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

C12H13F2N3O2S — CID 103894690

IUPAC4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cn[nH]c1
InChIInChI=1S/C12H13F2N3O2S/c1-8(9-6-15-16-7-9)17-10-2-4-11(5-3-10)20(18,19)12(13)14/h2-8,12,17H,1H3,(H,15,16)
InChIKeyDEIDSFGZEUEJNK-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.58
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (PubChem CID 103894690) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
PubChem CID103894690
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cn[nH]c1
InChIInChI=1S/C12H13F2N3O2S/c1-8(9-6-15-16-7-9)17-10-2-4-11(5-3-10)20(18,19)12(13)14/h2-8,12,17H,1H3,(H,15,16)
InChIKeyDEIDSFGZEUEJNK-UHFFFAOYSA-N
XLogP2.58
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzenesulfonamide
CID 106214076
3-amino-5-[1-(1H-pyrazol-4-yl)ethylamino]benzenesulfonamide
CID 106217125
1-[4-[1-(1H-pyrazol-4-yl)ethylamino]phenyl]butan-1-one
CID 69238369
4-(difluoromethylsulfonyl)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43683889
4-(difluoromethylsulfonyl)-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]aniline
CID 133335803
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
3,4-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854165
4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
CID 114382952
3-[4-[(1R)-1-[4-(difluoromethylsulfonyl)anilino]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 95586363
4-N-[1-(1H-pyrazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106217097
4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106544716

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (CID 103894690) is 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cn[nH]c1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The InChIKey is DEIDSFGZEUEJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c1-8(9-6-15-16-7-9)17-10-2-4-11(5-3-10)20(18,19)12(13)14/h2-8,12,17H,1H3,(H,15,16).
What are the key properties of 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline has a molecular weight of 301.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 103894690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).