2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole

C40H29FN4O — CID 153442105

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
SMILESCc1nn(-c2cccc(Oc3ccc4c5cc(-c6ccccc6)ccc5n(-c5cc(F)ccn5)c4c3)c2)c(C)c1-c1ccccc1
InChIInChI=1S/C40H29FN4O/c1-26-40(29-12-7-4-8-13-29)27(2)45(43-26)32-14-9-15-33(24-32)46-34-17-18-35-36-22-30(28-10-5-3-6-11-28)16-19-37(36)44(38(35)25-34)39-23-31(41)20-21-42-39/h3-25H,1-2H3
InChIKeyQFNXCBNJWFHHGV-UHFFFAOYSA-N
MW600.70 g/mol
LogP10.25
Rot. Bonds6

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole (PubChem CID 153442105) has the molecular formula C40H29FN4O and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
PubChem CID153442105
Molecular FormulaC40H29FN4O
Molecular Weight600.70 g/mol
Exact Mass600.23
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
SMILESCc1nn(-c2cccc(Oc3ccc4c5cc(-c6ccccc6)ccc5n(-c5cc(F)ccn5)c4c3)c2)c(C)c1-c1ccccc1
InChIInChI=1S/C40H29FN4O/c1-26-40(29-12-7-4-8-13-29)27(2)45(43-26)32-14-9-15-33(24-32)46-34-17-18-35-36-22-30(28-10-5-3-6-11-28)16-19-37(36)44(38(35)25-34)39-23-31(41)20-21-42-39/h3-25H,1-2H3
InChIKeyQFNXCBNJWFHHGV-UHFFFAOYSA-N
XLogP10.25
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
CID 153440713
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153442418
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole
CID 153441318
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441368
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
CID 153441616
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443608
6-deuterio-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153440759
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-propyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441890
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
CID 153440825
9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
CID 153441094

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole (CID 153442105) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole is Cc1nn(-c2cccc(Oc3ccc4c5cc(-c6ccccc6)ccc5n(-c5cc(F)ccn5)c4c3)c2)c(C)c1-c1ccccc1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole?
The InChIKey is QFNXCBNJWFHHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FN4O/c1-26-40(29-12-7-4-8-13-29)27(2)45(43-26)32-14-9-15-33(24-32)46-34-17-18-35-36-22-30(28-10-5-3-6-11-28)16-19-37(36)44(38(35)25-34)39-23-31(41)20-21-42-39/h3-25H,1-2H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 600.70 g/mol, XLogP of 10.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 153442105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).