2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole

C29H21F3N4O — CID 86344155

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(F)(F)F)ccn5)c4c3)c2)n1
InChIInChI=1S/C29H21F3N4O/c1-18-14-19(2)36(34-18)21-6-5-7-22(16-21)37-23-10-11-25-24-8-3-4-9-26(24)35(27(25)17-23)28-15-20(12-13-33-28)29(30,31)32/h3-17H,1-2H3
InChIKeyKRJNSGXAXHUMON-UHFFFAOYSA-N
MW498.51 g/mol
LogP7.79
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole

2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole (PubChem CID 86344155) has the molecular formula C29H21F3N4O and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole
PubChem CID86344155
Molecular FormulaC29H21F3N4O
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(F)(F)F)ccn5)c4c3)c2)n1
InChIInChI=1S/C29H21F3N4O/c1-18-14-19(2)36(34-18)21-6-5-7-22(16-21)37-23-10-11-25-24-8-3-4-9-26(24)35(27(25)17-23)28-15-20(12-13-33-28)29(30,31)32/h3-17H,1-2H3
InChIKeyKRJNSGXAXHUMON-UHFFFAOYSA-N
XLogP7.79
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole (CID 86344155) is 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole is Cc1cc(C)n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(F)(F)F)ccn5)c4c3)c2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole?
The InChIKey is KRJNSGXAXHUMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O/c1-18-14-19(2)36(34-18)21-6-5-7-22(16-21)37-23-10-11-25-24-8-3-4-9-26(24)35(27(25)17-23)28-15-20(12-13-33-28)29(30,31)32/h3-17H,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole?
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole has a molecular weight of 498.51 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 86344155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).