2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite

C14H10F3IN2OS — CID 137392501

IUPAC2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C#CSI
InChIInChI=1S/C14H10F3IN2OS/c1-9-13(7-8-22-18)10(2)20(19-9)11-3-5-12(6-4-11)21-14(15,16)17/h3-6H,1-2H3
InChIKeyXEXNOLAMPFFICB-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.78
Rot. Bonds2

About 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite

2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite (PubChem CID 137392501) has the molecular formula C14H10F3IN2OS and a molecular weight of 438.21 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite
PubChem CID137392501
Molecular FormulaC14H10F3IN2OS
Molecular Weight438.21 g/mol
Exact Mass437.95
IUPAC Name2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C#CSI
InChIInChI=1S/C14H10F3IN2OS/c1-9-13(7-8-22-18)10(2)20(19-9)11-3-5-12(6-4-11)21-14(15,16)17/h3-6H,1-2H3
InChIKeyXEXNOLAMPFFICB-UHFFFAOYSA-N
XLogP4.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.78
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

1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
2-(4-ethoxyphenyl)-3,4-dimethyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234242
4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenylamine
CID 44291754
3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 137361028
3-(Trifluoromethyl)-1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42638872
1-(4-Methoxyphenyl)-4-(2-methylidenepent-4-enyl)-3-phenyl-5-(trifluoromethyl)pyrazole
CID 135063678
1-(4-Methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 135065785
(4Z)-5-chloro-N-hydroxy-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboximidoyl chloride
CID 139231083
5-Diethoxyphosphoryl-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 164667313
3-Diethoxyphosphoryl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole
CID 164667613
1-(4-methoxyphenyl)-3,5-dimethyl-1H-Pyrazole
CID 13019919
3-(4-Methoxyphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole
CID 21861972

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite (CID 137392501) is 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C#CSI.
What is the InChIKey of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite?
The InChIKey is XEXNOLAMPFFICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3IN2OS/c1-9-13(7-8-22-18)10(2)20(19-9)11-3-5-12(6-4-11)21-14(15,16)17/h3-6H,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite?
2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite has a molecular weight of 438.21 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 137392501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).