5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine

C16H16FN3S — CID 163634198

IUPAC5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine
SMILESC=CCn1ncc2cc(SC3C=CC(F)=CC3C)ncc21
InChIInChI=1S/C16H16FN3S/c1-3-6-20-14-10-18-16(8-12(14)9-19-20)21-15-5-4-13(17)7-11(15)2/h3-5,7-11,15H,1,6H2,2H3
InChIKeyHYSCUZDEJYAFLZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.14
Rot. Bonds4

About 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine

5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine (PubChem CID 163634198) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine
PubChem CID163634198
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine
SMILESC=CCn1ncc2cc(SC3C=CC(F)=CC3C)ncc21
InChIInChI=1S/C16H16FN3S/c1-3-6-20-14-10-18-16(8-12(14)9-19-20)21-15-5-4-13(17)7-11(15)2/h3-5,7-11,15H,1,6H2,2H3
InChIKeyHYSCUZDEJYAFLZ-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 124175977
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2-(3,4-Dimethylphenyl)-4-[(3-fluorobenzyl)thio]pyrazolo[1,5-a]pyrazine
CID 27373127
2-(4-Fluorophenyl)-4-[(2-methylbenzyl)thio]pyrazolo[1,5-a]pyrazine
CID 30849868
2-(4-Fluorophenyl)-4-[(3-methylbenzyl)thio]pyrazolo[1,5-a]pyrazine
CID 30849869

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine?
The IUPAC name of 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine (CID 163634198) is 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine is C=CCn1ncc2cc(SC3C=CC(F)=CC3C)ncc21.
What is the InChIKey of 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine?
The InChIKey is HYSCUZDEJYAFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-3-6-20-14-10-18-16(8-12(14)9-19-20)21-15-5-4-13(17)7-11(15)2/h3-5,7-11,15H,1,6H2,2H3.
What are the key properties of 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine?
5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine has a molecular weight of 301.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine is sourced from PubChem (CID 163634198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).