3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline

C16H14FN3S — CID 43303401

IUPAC3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(-n3cccn3)cc2)c(F)c1
InChIInChI=1S/C16H14FN3S/c17-15-10-13(18)4-7-16(15)21-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10H,11,18H2
InChIKeyTXYDOJBVPJNGCB-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.89
Rot. Bonds4

About 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline

3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline (PubChem CID 43303401) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
PubChem CID43303401
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(-n3cccn3)cc2)c(F)c1
InChIInChI=1S/C16H14FN3S/c17-15-10-13(18)4-7-16(15)21-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10H,11,18H2
InChIKeyTXYDOJBVPJNGCB-UHFFFAOYSA-N
XLogP3.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.89
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 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline (CID 43303401) is 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline is Nc1ccc(SCc2ccc(-n3cccn3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
The InChIKey is TXYDOJBVPJNGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-15-10-13(18)4-7-16(15)21-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10H,11,18H2.
What are the key properties of 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline has a molecular weight of 299.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43303401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).