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

C41H40N4O — CID 153441654

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccc(C)cc3c3ccc(Oc4cc(CCC(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C41H40N4O/c1-26(2)12-14-31-22-33(45-30(6)41(29(5)43-45)32-10-8-7-9-11-32)24-35(23-31)46-34-15-16-36-37-20-27(3)13-17-38(37)44(39(36)25-34)40-21-28(4)18-19-42-40/h7-11,13,15-26H,12,14H2,1-6H3
InChIKeyGAIGKNXPFZUOKX-UHFFFAOYSA-N
MW604.80 g/mol
LogP10.65
Rot. Bonds8

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441654) has the molecular formula C41H40N4O and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441654
Molecular FormulaC41H40N4O
Molecular Weight604.80 g/mol
Exact Mass604.32
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccc(C)cc3c3ccc(Oc4cc(CCC(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C41H40N4O/c1-26(2)12-14-31-22-33(45-30(6)41(29(5)43-45)32-10-8-7-9-11-32)24-35(23-31)46-34-15-16-36-37-20-27(3)13-17-38(37)44(39(36)25-34)40-21-28(4)18-19-42-40/h7-11,13,15-26H,12,14H2,1-6H3
InChIKeyGAIGKNXPFZUOKX-UHFFFAOYSA-N
XLogP10.65
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442154
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944
6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441364
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153442032
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441604
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441766
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441018

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole (CID 153441654) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccc(C)cc3c3ccc(Oc4cc(CCC(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is GAIGKNXPFZUOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O/c1-26(2)12-14-31-22-33(45-30(6)41(29(5)43-45)32-10-8-7-9-11-32)24-35(23-31)46-34-15-16-36-37-20-27(3)13-17-38(37)44(39(36)25-34)40-21-28(4)18-19-42-40/h7-11,13,15-26H,12,14H2,1-6H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 604.80 g/mol, XLogP of 10.65, 8 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)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).