4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline

C12H13F2N3OS — CID 55040342

IUPAC4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline
SMILESCCn1cc(CS(=O)c2c(F)cc(N)cc2F)cn1
InChIInChI=1S/C12H13F2N3OS/c1-2-17-6-8(5-16-17)7-19(18)12-10(13)3-9(15)4-11(12)14/h3-6H,2,7,15H2,1H3
InChIKeyLKOGISVCMWRCFB-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.07
Rot. Bonds4

About 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline

4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline (PubChem CID 55040342) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline
PubChem CID55040342
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline
SMILESCCn1cc(CS(=O)c2c(F)cc(N)cc2F)cn1
InChIInChI=1S/C12H13F2N3OS/c1-2-17-6-8(5-16-17)7-19(18)12-10(13)3-9(15)4-11(12)14/h3-6H,2,7,15H2,1H3
InChIKeyLKOGISVCMWRCFB-UHFFFAOYSA-N
XLogP2.07
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)methylsulfinyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline (CID 55040342) is 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline is CCn1cc(CS(=O)c2c(F)cc(N)cc2F)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline?
The InChIKey is LKOGISVCMWRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c1-2-17-6-8(5-16-17)7-19(18)12-10(13)3-9(15)4-11(12)14/h3-6H,2,7,15H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline?
4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline has a molecular weight of 285.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline is sourced from PubChem (CID 55040342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).