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

C42H42N4O — CID 153441604

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCc1cc(Oc2ccc3c4cc(C(C)C(C)C)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1
InChIInChI=1S/C42H42N4O/c1-8-31-21-34(46-30(7)42(29(6)44-46)32-12-10-9-11-13-32)24-36(22-31)47-35-15-16-37-38-23-33(28(5)26(2)3)14-17-39(38)45(40(37)25-35)41-20-27(4)18-19-43-41/h9-26,28H,8H2,1-7H3
InChIKeyCYSISWPPZAQVDG-UHFFFAOYSA-N
MW618.83 g/mol
LogP11.07
Rot. Bonds8

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441604) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441604
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCc1cc(Oc2ccc3c4cc(C(C)C(C)C)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1
InChIInChI=1S/C42H42N4O/c1-8-31-21-34(46-30(7)42(29(6)44-46)32-12-10-9-11-13-32)24-36(22-31)47-35-15-16-37-38-23-33(28(5)26(2)3)14-17-39(38)45(40(37)25-35)41-20-27(4)18-19-43-41/h9-26,28H,8H2,1-7H3
InChIKeyCYSISWPPZAQVDG-UHFFFAOYSA-N
XLogP11.07
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
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)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
CID 153441236
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
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-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441018
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442154
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441982
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153440829
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole (CID 153441604) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole is CCc1cc(Oc2ccc3c4cc(C(C)C(C)C)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is CYSISWPPZAQVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-8-31-21-34(46-30(7)42(29(6)44-46)32-12-10-9-11-13-32)24-36(22-31)47-35-15-16-37-38-23-33(28(5)26(2)3)14-17-39(38)45(40(37)25-35)41-20-27(4)18-19-43-41/h9-26,28H,8H2,1-7H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.07, 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-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).