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

C28H21FN4O — CID 86343982

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)n1
InChIInChI=1S/C28H21FN4O/c1-18-14-19(2)33(31-18)21-6-5-7-22(16-21)34-23-10-11-25-24-8-3-4-9-26(24)32(27(25)17-23)28-15-20(29)12-13-30-28/h3-17H,1-2H3
InChIKeyNPXONLXZXBQDRZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP6.91
Rot. Bonds4

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

2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 86343982) has the molecular formula C28H21FN4O and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID86343982
Molecular FormulaC28H21FN4O
Molecular Weight448.50 g/mol
Exact Mass448.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)n1
InChIInChI=1S/C28H21FN4O/c1-18-14-19(2)33(31-18)21-6-5-7-22(16-21)34-23-10-11-25-24-8-3-4-9-26(24)32(27(25)17-23)28-15-20(29)12-13-30-28/h3-17H,1-2H3
InChIKeyNPXONLXZXBQDRZ-UHFFFAOYSA-N
XLogP6.91
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.91
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-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 86343982) is 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(C)n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is NPXONLXZXBQDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O/c1-18-14-19(2)33(31-18)21-6-5-7-22(16-21)34-23-10-11-25-24-8-3-4-9-26(24)32(27(25)17-23)28-15-20(29)12-13-30-28/h3-17H,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 448.50 g/mol, XLogP of 6.91, 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-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 86343982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).