3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine

C34H19Cl2F6IN6O2 — CID 159610385

IUPAC3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine
SMILESC#Cc1ccccn1.FC(F)(F)Oc1ccc(-n2cc(C#Cc3ccccn3)c(Cl)n2)cc1.FC(F)(F)Oc1ccc(-n2cc(I)c(Cl)n2)cc1
InChIInChI=1S/C17H9ClF3N3O.C10H5ClF3IN2O.C7H5N/c18-16-12(4-5-13-3-1-2-10-22-13)11-24(23-16)14-6-8-15(9-7-14)25-17(19,20)21;11-9-8(15)5-17(16-9)6-1-3-7(4-2-6)18-10(12,13)14;1-2-7-5-3-4-6-8-7/h1-3,6-11H;1-5H;1,3-6H
InChIKeyMMPRGMAEFKVUHI-UHFFFAOYSA-N
MW855.36 g/mol
LogP9.31
Rot. Bonds4

About 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine

3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine (PubChem CID 159610385) has the molecular formula C34H19Cl2F6IN6O2 and a molecular weight of 855.36 g/mol. Its IUPAC name is 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine.

Molecular Properties

Compound Name3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine
PubChem CID159610385
Molecular FormulaC34H19Cl2F6IN6O2
Molecular Weight855.36 g/mol
Exact Mass853.99
IUPAC Name3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine
SMILESC#Cc1ccccn1.FC(F)(F)Oc1ccc(-n2cc(C#Cc3ccccn3)c(Cl)n2)cc1.FC(F)(F)Oc1ccc(-n2cc(I)c(Cl)n2)cc1
InChIInChI=1S/C17H9ClF3N3O.C10H5ClF3IN2O.C7H5N/c18-16-12(4-5-13-3-1-2-10-22-13)11-24(23-16)14-6-8-15(9-7-14)25-17(19,20)21;11-9-8(15)5-17(16-9)6-1-3-7(4-2-6)18-10(12,13)14;1-2-7-5-3-4-6-8-7/h1-3,6-11H;1-5H;1,3-6H
InChIKeyMMPRGMAEFKVUHI-UHFFFAOYSA-N
XLogP9.31
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.36
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130223137
2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
CID 137371066
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
2-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]pyridine
CID 58929286
4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
CID 158777953
trifluoromethoxybenzene
CID 157402708
2-ethynylpyridine;(3-iodopyrrol-1-yl)-tri(propan-2-yl)silane;tri(propan-2-yl)-[3-(2-pyridin-2-ylethynyl)pyrrol-1-yl]silane
CID 158093815
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane
CID 157272843
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 63384165
2-ethynylpyridine;pent-4-ynylbenzene
CID 87417413

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine?
The IUPAC name of 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine (CID 159610385) is 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine.
What is the SMILES notation for 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine?
The canonical SMILES for 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine is C#Cc1ccccn1.FC(F)(F)Oc1ccc(-n2cc(C#Cc3ccccn3)c(Cl)n2)cc1.FC(F)(F)Oc1ccc(-n2cc(I)c(Cl)n2)cc1.
What is the InChIKey of 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine?
The InChIKey is MMPRGMAEFKVUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O.C10H5ClF3IN2O.C7H5N/c18-16-12(4-5-13-3-1-2-10-22-13)11-24(23-16)14-6-8-15(9-7-14)25-17(19,20)21;11-9-8(15)5-17(16-9)6-1-3-7(4-2-6)18-10(12,13)14;1-2-7-5-3-4-6-8-7/h1-3,6-11H;1-5H;1,3-6H.
What are the key properties of 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine?
3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine has a molecular weight of 855.36 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine is sourced from PubChem (CID 159610385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).