2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C43H35FN4O3S — CID 153412968

About 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153412968) has the molecular formula C43H35FN4O3S and a molecular weight of 706.84 g/mol. Its IUPAC name is 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
• PubChem CID: 153412968
• Molecular Formula: C43H35FN4O3S
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.24
• IUPAC Name: 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
• SMILES: Cc1cc(S(=O)(=O)c2ccccc2)cc(C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)cc(C(C)C)c2)c1
• InChI: InChI=1S/C43H35FN4O3S/c1-27(2)30-20-33(47-26-31(25-46-47)43-28(3)18-37(19-29(43)4)52(49,50)36-10-6-5-7-11-36)23-35(21-30)51-34-14-15-39-38-12-8-9-13-40(38)48(41(39)24-34)42-22-32(44)16-17-45-42/h5-27H,1-4H3
• InChIKey: QPRBBPNTQOXUGY-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153412968) is 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(S(=O)(=O)c2ccccc2)cc(C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)cc(C(C)C)c2)c1.

What is the InChIKey of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The InChIKey is QPRBBPNTQOXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35FN4O3S/c1-27(2)30-20-33(47-26-31(25-46-47)43-28(3)18-37(19-29(43)4)52(49,50)36-10-6-5-7-11-36)23-35(21-30)51-34-14-15-39-38-12-8-9-13-40(38)48(41(39)24-34)42-22-32(44)16-17-45-42/h5-27H,1-4H3.

What are the key properties of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 706.84 g/mol, XLogP of 10.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153412968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).