2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C35H23F5N4O — CID 153417870

About 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417870) has the molecular formula C35H23F5N4O and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153417870
• Molecular Formula: C35H23F5N4O
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.18
• IUPAC Name: 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(F)c(F)c(F)c(F)c6F)c5C)c4)cc32)c1
• InChI: InChI=1S/C35H23F5N4O/c1-18-13-14-41-28(15-18)43-26-10-5-4-9-24(26)25-12-11-23(17-27(25)43)45-22-8-6-7-21(16-22)44-20(3)29(19(2)42-44)30-31(36)33(38)35(40)34(39)32(30)37/h4-17H,1-3H3
• InChIKey: OMHXKTQJFDBRQF-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417870) is 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(F)c(F)c(F)c(F)c6F)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is OMHXKTQJFDBRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F5N4O/c1-18-13-14-41-28(15-18)43-26-10-5-4-9-24(26)25-12-11-23(17-27(25)43)45-22-8-6-7-21(16-22)44-20(3)29(19(2)42-44)30-31(36)33(38)35(40)34(39)32(30)37/h4-17H,1-3H3.

What are the key properties of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 610.59 g/mol, XLogP of 9.44, 5 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-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).