5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane

C42H44BF6IN6O4 — CID 158643339

IUPAC5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(COCC(F)(F)F)c2)OC1(C)C.Nc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccccc2)n1.Nc1cc(I)n(-c2ccccc2)n1
InChIInChI=1S/C18H16F3N3O.C15H20BF3O3.C9H8IN3/c19-18(20,21)12-25-11-13-5-4-6-14(9-13)16-10-17(22)23-24(16)15-7-2-1-3-8-15;1-13(2)14(3,4)22-16(21-13)12-7-5-6-11(8-12)9-20-10-15(17,18)19;10-8-6-9(11)12-13(8)7-4-2-1-3-5-7/h1-10H,11-12H2,(H2,22,23);5-8H,9-10H2,1-4H3;1-6H,(H2,11,12)
InChIKeyIAQSUZJZCFATLD-UHFFFAOYSA-N
MW948.56 g/mol
LogP9.32
Rot. Bonds10

About 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane

5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 158643339) has the molecular formula C42H44BF6IN6O4 and a molecular weight of 948.56 g/mol. Its IUPAC name is 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID158643339
Molecular FormulaC42H44BF6IN6O4
Molecular Weight948.56 g/mol
Exact Mass948.25
IUPAC Name5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(COCC(F)(F)F)c2)OC1(C)C.Nc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccccc2)n1.Nc1cc(I)n(-c2ccccc2)n1
InChIInChI=1S/C18H16F3N3O.C15H20BF3O3.C9H8IN3/c19-18(20,21)12-25-11-13-5-4-6-14(9-13)16-10-17(22)23-24(16)15-7-2-1-3-8-15;1-13(2)14(3,4)22-16(21-13)12-7-5-6-11(8-12)9-20-10-15(17,18)19;10-8-6-9(11)12-13(8)7-4-2-1-3-5-7/h1-10H,11-12H2,(H2,22,23);5-8H,9-10H2,1-4H3;1-6H,(H2,11,12)
InChIKeyIAQSUZJZCFATLD-UHFFFAOYSA-N
XLogP9.32
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.56
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 90465420
1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 71287829
1-(4-fluorophenyl)-5-[3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]pyrazol-3-amine
CID 89465816
(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476636
(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 89476634
2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71287756
1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
CID 154596663
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
CID 42639219
5-[3-chloro-5-[(1R)-1-(2,2,2-trifluoroethoxy)ethyl]phenyl]-1-phenylpyrazol-3-amine
CID 150105419
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161350887
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane (CID 158643339) is 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(COCC(F)(F)F)c2)OC1(C)C.Nc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccccc2)n1.Nc1cc(I)n(-c2ccccc2)n1.
What is the InChIKey of 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is IAQSUZJZCFATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O.C15H20BF3O3.C9H8IN3/c19-18(20,21)12-25-11-13-5-4-6-14(9-13)16-10-17(22)23-24(16)15-7-2-1-3-8-15;1-13(2)14(3,4)22-16(21-13)12-7-5-6-11(8-12)9-20-10-15(17,18)19;10-8-6-9(11)12-13(8)7-4-2-1-3-5-7/h1-10H,11-12H2,(H2,22,23);5-8H,9-10H2,1-4H3;1-6H,(H2,11,12).
What are the key properties of 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane?
5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 948.56 g/mol, XLogP of 9.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-phenylpyrazol-3-amine;1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-amine;4,4,5,5-tetramethyl-2-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158643339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).