2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C41H37F3N4O — CID 153417680

IUPAC2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C(C)(C)C)c(-c6c(F)cc(F)cc6F)c5C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C41H37F3N4O/c1-24-17-18-45-35(19-24)47-33-14-9-8-13-29(33)30-16-15-28(23-34(30)47)49-27-12-10-11-26(22-27)48-39(41(5,6)7)37(38(46-48)40(2,3)4)36-31(43)20-25(42)21-32(36)44/h8-23H,1-7H3
InChIKeyCLCYYQUQIPYYTL-UHFFFAOYSA-N
MW658.77 g/mol
LogP11.14
Rot. Bonds5

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

2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417680) has the molecular formula C41H37F3N4O and a molecular weight of 658.77 g/mol. Its IUPAC name is 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153417680
Molecular FormulaC41H37F3N4O
Molecular Weight658.77 g/mol
Exact Mass658.29
IUPAC Name2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C(C)(C)C)c(-c6c(F)cc(F)cc6F)c5C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C41H37F3N4O/c1-24-17-18-45-35(19-24)47-33-14-9-8-13-29(33)30-16-15-28(23-34(30)47)49-27-12-10-11-26(22-27)48-39(41(5,6)7)37(38(46-48)40(2,3)4)36-31(43)20-25(42)21-32(36)44/h8-23H,1-7H3
InChIKeyCLCYYQUQIPYYTL-UHFFFAOYSA-N
XLogP11.14
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443080
2-[3-[3,5-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416830
2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442729
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417870
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443569
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443212
2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414490
2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416946
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415880
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416964
2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415666
2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153418083

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417680) is 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C(C)(C)C)c(-c6c(F)cc(F)cc6F)c5C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is CLCYYQUQIPYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N4O/c1-24-17-18-45-35(19-24)47-33-14-9-8-13-29(33)30-16-15-28(23-34(30)47)49-27-12-10-11-26(22-27)48-39(41(5,6)7)37(38(46-48)40(2,3)4)36-31(43)20-25(42)21-32(36)44/h8-23H,1-7H3.
What are the key properties of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 658.77 g/mol, XLogP of 11.14, 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-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).