2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane

C12H10ClFIN3S — CID 145347265

IUPAC2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane
SMILESCC.Fc1cncc(-n2cc(C#CSI)c(Cl)n2)c1
InChIInChI=1S/C10H4ClFIN3S.C2H6/c11-10-7(1-2-17-13)6-16(15-10)9-3-8(12)4-14-5-9;1-2/h3-6H;1-2H3
InChIKeyJRWSWBYSRPCPCJ-UHFFFAOYSA-N
MW409.66 g/mol
LogP4.48
Rot. Bonds1

About 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane

2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane (PubChem CID 145347265) has the molecular formula C12H10ClFIN3S and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane.

Molecular Properties

Compound Name2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane
PubChem CID145347265
Molecular FormulaC12H10ClFIN3S
Molecular Weight409.66 g/mol
Exact Mass408.93
IUPAC Name2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane
SMILESCC.Fc1cncc(-n2cc(C#CSI)c(Cl)n2)c1
InChIInChI=1S/C10H4ClFIN3S.C2H6/c11-10-7(1-2-17-13)6-16(15-10)9-3-8(12)4-14-5-9;1-2/h3-6H;1-2H3
InChIKeyJRWSWBYSRPCPCJ-UHFFFAOYSA-N
XLogP4.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(1H-pyrazol-1-yl)pyridine
CID 71755453
Pyridine, 2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)-
CID 56828028
2-chloro-4-(4-fluoro-1H-pyrazol-1-yl)pyridine
CID 177799333
3-(4-Methylpyrazol-1-yl)pyridine
CID 19757113
N-[(5-fluoro-3-pyridinyl)methyl]-N,1-dimethylpyrazol-4-amine
CID 126782016
4,4,4-Trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione
CID 58270506
3-(3-Chloropyrazol-1-yl)-5-fluoropyridine
CID 67499436
3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine
CID 67499521
3-chloro-N-ethyl-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine
CID 67499669
3-chloro-1-(5-fluoro-3-pyridinyl)-N-methylpyrazol-4-amine
CID 67499763
3-fluoro-5-(3-methyl-1H-pyrazol-1-yl)pyridine
CID 67499765
3-fluoro-5-(4-iodo-3-methyl-1H-pyrazol-1-yl)pyridine
CID 68194343

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane?
The IUPAC name of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane (CID 145347265) is 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane.
What is the SMILES notation for 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane?
The canonical SMILES for 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane is CC.Fc1cncc(-n2cc(C#CSI)c(Cl)n2)c1.
What is the InChIKey of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane?
The InChIKey is JRWSWBYSRPCPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFIN3S.C2H6/c11-10-7(1-2-17-13)6-16(15-10)9-3-8(12)4-14-5-9;1-2/h3-6H;1-2H3.
What are the key properties of 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane?
2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane has a molecular weight of 409.66 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl thiohypoiodite;ethane is sourced from PubChem (CID 145347265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).