4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline

C12H14FN3O2S — CID 81190766

IUPAC4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
SMILESCCn1cc(CS(=O)(=O)c2ccc(N)c(F)c2)cn1
InChIInChI=1S/C12H14FN3O2S/c1-2-16-7-9(6-15-16)8-19(17,18)10-3-4-12(14)11(13)5-10/h3-7H,2,8,14H2,1H3
InChIKeyMTDKXUUQZXJCOW-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.60
Rot. Bonds4

About 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline

4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline (PubChem CID 81190766) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
PubChem CID81190766
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
SMILESCCn1cc(CS(=O)(=O)c2ccc(N)c(F)c2)cn1
InChIInChI=1S/C12H14FN3O2S/c1-2-16-7-9(6-15-16)8-19(17,18)10-3-4-12(14)11(13)5-10/h3-7H,2,8,14H2,1H3
InChIKeyMTDKXUUQZXJCOW-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline (CID 81190766) is 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline is CCn1cc(CS(=O)(=O)c2ccc(N)c(F)c2)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline?
The InChIKey is MTDKXUUQZXJCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-2-16-7-9(6-15-16)8-19(17,18)10-3-4-12(14)11(13)5-10/h3-7H,2,8,14H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline?
4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline has a molecular weight of 283.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline is sourced from PubChem (CID 81190766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).