3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline

C11H11F2N3S — CID 82878022

IUPAC3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCn1ccc(CSc2c(F)cc(N)cc2F)n1
InChIInChI=1S/C11H11F2N3S/c1-16-3-2-8(15-16)6-17-11-9(12)4-7(14)5-10(11)13/h2-5H,6,14H2,1H3
InChIKeyKIJLNJLQGKGJRH-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.57
Rot. Bonds3

About 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline

3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 82878022) has the molecular formula C11H11F2N3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID82878022
Molecular FormulaC11H11F2N3S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCn1ccc(CSc2c(F)cc(N)cc2F)n1
InChIInChI=1S/C11H11F2N3S/c1-16-3-2-8(15-16)6-17-11-9(12)4-7(14)5-10(11)13/h2-5H,6,14H2,1H3
InChIKeyKIJLNJLQGKGJRH-UHFFFAOYSA-N
XLogP2.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64772644
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82865720
3,5-difluoro-4-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107052228
3-[(1-methylpyrazol-3-yl)methylsulfanyl]pyrazin-2-amine
CID 106679130
3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64785904
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
CID 61359855
5-amino-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882897
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
(1-methylpyrazol-3-yl)methyl 3-amino-5-fluorobenzoate
CID 82877153
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline (CID 82878022) is 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline is Cn1ccc(CSc2c(F)cc(N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is KIJLNJLQGKGJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3S/c1-16-3-2-8(15-16)6-17-11-9(12)4-7(14)5-10(11)13/h2-5H,6,14H2,1H3.
What are the key properties of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 255.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).