1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine

C28H27F3N6Pt — CID 156661714

IUPAC1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine
SMILESCCc1n[n-]c(-c2cc3ccccc3c(-c3cc(C(C)(C)C)n[n-]3)n2)c1C.FC(F)(F)c1ccncc1.[Pt+2]
InChIInChI=1S/C22H23N5.C6H4F3N.Pt/c1-6-16-13(2)20(27-24-16)17-11-14-9-7-8-10-15(14)21(23-17)18-12-19(26-25-18)22(3,4)5;7-6(8,9)5-1-3-10-4-2-5;/h7-12H,6H2,1-5H3;1-4H;/q-2;;+2
InChIKeyHVYCNEUDXZFKQE-UHFFFAOYSA-N
MW699.64 g/mol
LogP6.54
Rot. Bonds3

About 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine

1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine (PubChem CID 156661714) has the molecular formula C28H27F3N6Pt and a molecular weight of 699.64 g/mol. Its IUPAC name is 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine
PubChem CID156661714
Molecular FormulaC28H27F3N6Pt
Molecular Weight699.64 g/mol
Exact Mass699.19
IUPAC Name1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine
SMILESCCc1n[n-]c(-c2cc3ccccc3c(-c3cc(C(C)(C)C)n[n-]3)n2)c1C.FC(F)(F)c1ccncc1.[Pt+2]
InChIInChI=1S/C22H23N5.C6H4F3N.Pt/c1-6-16-13(2)20(27-24-16)17-11-14-9-7-8-10-15(14)21(23-17)18-12-19(26-25-18)22(3,4)5;7-6(8,9)5-1-3-10-4-2-5;/h7-12H,6H2,1-5H3;1-4H;/q-2;;+2
InChIKeyHVYCNEUDXZFKQE-UHFFFAOYSA-N
XLogP6.54
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dihydropyrrolopyrazole, 7d
CID 9946092
4-[2-(6-Methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-quinoline
CID 21992678
4-(2-(6-ethylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992913
Bis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);platinum(2+)
CID 139127932
Platinum(2+);pyrazol-1-ide;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131682
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252
4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Bis(4-[2,6-di(propan-2-yl)phenyl]-2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine);ethyl acetate;platinum(2+)
CID 168338734
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
Bis(dichloromethane);platinum(2+);3-(trifluoromethyl)-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;4-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine
CID 168338993
2-(3-Tert-butylpyrazol-1-id-5-yl)-5-methylpyrazine;2-(5-tert-butylpyrazol-1-id-3-yl)-5-methylpyrazine;platinum(2+)
CID 139138251

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine?
The IUPAC name of 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine (CID 156661714) is 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine?
The canonical SMILES for 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine is CCc1n[n-]c(-c2cc3ccccc3c(-c3cc(C(C)(C)C)n[n-]3)n2)c1C.FC(F)(F)c1ccncc1.[Pt+2].
What is the InChIKey of 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine?
The InChIKey is HVYCNEUDXZFKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5.C6H4F3N.Pt/c1-6-16-13(2)20(27-24-16)17-11-14-9-7-8-10-15(14)21(23-17)18-12-19(26-25-18)22(3,4)5;7-6(8,9)5-1-3-10-4-2-5;/h7-12H,6H2,1-5H3;1-4H;/q-2;;+2.
What are the key properties of 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine?
1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine has a molecular weight of 699.64 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrazol-1-id-5-yl)-3-(5-ethyl-4-methylpyrazol-2-id-3-yl)isoquinoline;platinum(2+);4-(trifluoromethyl)pyridine is sourced from PubChem (CID 156661714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).