2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine

C16H14ClN3S — CID 175820833

IUPAC2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine
SMILESCCn1ccc(-c2cccc(Sc3ccccn3)c2Cl)n1
InChIInChI=1S/C16H14ClN3S/c1-2-20-11-9-13(19-20)12-6-5-7-14(16(12)17)21-15-8-3-4-10-18-15/h3-11H,2H2,1H3
InChIKeyMYVDJOPHBZJPNS-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.77
Rot. Bonds4

About 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine

2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine (PubChem CID 175820833) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine.

Molecular Properties

Compound Name2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine
PubChem CID175820833
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine
SMILESCCn1ccc(-c2cccc(Sc3ccccn3)c2Cl)n1
InChIInChI=1S/C16H14ClN3S/c1-2-20-11-9-13(19-20)12-6-5-7-14(16(12)17)21-15-8-3-4-10-18-15/h3-11H,2H2,1H3
InChIKeyMYVDJOPHBZJPNS-UHFFFAOYSA-N
XLogP4.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine?
The IUPAC name of 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine (CID 175820833) is 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine.
What is the SMILES notation for 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine?
The canonical SMILES for 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine is CCn1ccc(-c2cccc(Sc3ccccn3)c2Cl)n1.
What is the InChIKey of 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine?
The InChIKey is MYVDJOPHBZJPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-2-20-11-9-13(19-20)12-6-5-7-14(16(12)17)21-15-8-3-4-10-18-15/h3-11H,2H2,1H3.
What are the key properties of 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine?
2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine has a molecular weight of 315.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridine is sourced from PubChem (CID 175820833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).