4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C22H23F6N5-2 — CID 140780463

IUPAC4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCC(CC)CCc1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1
InChIInChI=1S/C22H23F6N5/c1-3-5-6-13(4-2)7-8-14-9-15(17-11-19(32-30-17)21(23,24)25)29-16(10-14)18-12-20(33-31-18)22(26,27)28/h9-13H,3-8H2,1-2H3/q-2
InChIKeyOTYXQSCUPQQRQY-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.31
Rot. Bonds9

About 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780463) has the molecular formula C22H23F6N5-2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780463
Molecular FormulaC22H23F6N5-2
Molecular Weight471.45 g/mol
Exact Mass471.19
IUPAC Name4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCC(CC)CCc1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1
InChIInChI=1S/C22H23F6N5/c1-3-5-6-13(4-2)7-8-14-9-15(17-11-19(32-30-17)21(23,24)25)29-16(10-14)18-12-20(33-31-18)22(26,27)28/h9-13H,3-8H2,1-2H3/q-2
InChIKeyOTYXQSCUPQQRQY-UHFFFAOYSA-N
XLogP6.31
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo(1,2-B)Pyrazole
CID 5287525
3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992681
3-(4-fluorophenyl)-2-(6-(trifluoromethyl)pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992824
2,6-Bis[3-(trifluoromethyl)pyrazol-5-YL]pyridine
CID 54772444
2-(5-Trifluoromethyl-1h-pyrazol-3-yl)-6-(2,4-difluorophenyl) pyridine
CID 66823341
2,6-Bis((3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl)methyl)pyridine
CID 122630463
3-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)-6H-pyrrolo[1,2-b]pyrazole
CID 4369357
{[3,5-(CF3)2Pz]Ag(collidine)}2
CID 139130951
[H2B(3,5-(CF3)2Pz)2]Cu(collidine)
CID 139130952
[H2B(3,5-(CF3)2Pz)2]Ag(2,4,6-collidine)
CID 139130953
1H-Indazole, 3,3'-(2,6-pyridinediyl)bis[4,5,6,7-tetrahydro-1-methyl-
CID 5253655
2,6-bis((3,5-dimethyl-1H-pyrazol-1-yl)methyl)pyridine
CID 12975816

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780463) is 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCC(CC)CCc1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.
What is the InChIKey of 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is OTYXQSCUPQQRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5/c1-3-5-6-13(4-2)7-8-14-9-15(17-11-19(32-30-17)21(23,24)25)29-16(10-14)18-12-20(33-31-18)22(26,27)28/h9-13H,3-8H2,1-2H3/q-2.
What are the key properties of 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 471.45 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).