5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline

C16H14FN3S — CID 43303950

IUPAC5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
SMILESNc1cc(F)ccc1SCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H14FN3S/c17-13-4-7-16(15(18)10-13)21-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10H,11,18H2
InChIKeyVSMHFGQIVDZXSU-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.89
Rot. Bonds4

About 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline

5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline (PubChem CID 43303950) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
PubChem CID43303950
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
SMILESNc1cc(F)ccc1SCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H14FN3S/c17-13-4-7-16(15(18)10-13)21-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10H,11,18H2
InChIKeyVSMHFGQIVDZXSU-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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Related Compounds

5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]pyrazin-2-amine
CID 106679198
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718851
5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 143516885
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 107632988
5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003142

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline (CID 43303950) is 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline is Nc1cc(F)ccc1SCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
The InChIKey is VSMHFGQIVDZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-13-4-7-16(15(18)10-13)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 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline?
5-fluoro-2-[(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 5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43303950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).