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

C43H44N4O — CID 153442202

IUPAC6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1ccc2c(c1)c1ccc(Oc3cc(CC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C43H44N4O/c1-7-8-12-32-15-18-40-39(25-32)38-17-16-36(27-41(38)46(40)42-22-29(4)19-20-44-42)48-37-24-33(21-28(2)3)23-35(26-37)47-31(6)43(30(5)45-47)34-13-10-9-11-14-34/h9-11,13-20,22-28H,7-8,12,21H2,1-6H3
InChIKeyKOIPFIUWNHQQLM-UHFFFAOYSA-N
MW632.85 g/mol
LogP11.29
Rot. Bonds10

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

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153442202) has the molecular formula C43H44N4O and a molecular weight of 632.85 g/mol. Its IUPAC name is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153442202
Molecular FormulaC43H44N4O
Molecular Weight632.85 g/mol
Exact Mass632.35
IUPAC Name6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1ccc2c(c1)c1ccc(Oc3cc(CC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C43H44N4O/c1-7-8-12-32-15-18-40-39(25-32)38-17-16-36(27-41(38)46(40)42-22-29(4)19-20-44-42)48-37-24-33(21-28(2)3)23-35(26-37)47-31(6)43(30(5)45-47)34-13-10-9-11-14-34/h9-11,13-20,22-28H,7-8,12,21H2,1-6H3
InChIKeyKOIPFIUWNHQQLM-UHFFFAOYSA-N
XLogP11.29
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944
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)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153442032
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138
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-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441982
9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
CID 153441094
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153442202) is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1ccc2c(c1)c1ccc(Oc3cc(CC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1.
What is the InChIKey of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is KOIPFIUWNHQQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O/c1-7-8-12-32-15-18-40-39(25-32)38-17-16-36(27-41(38)46(40)42-22-29(4)19-20-44-42)48-37-24-33(21-28(2)3)23-35(26-37)47-31(6)43(30(5)45-47)34-13-10-9-11-14-34/h9-11,13-20,22-28H,7-8,12,21H2,1-6H3.
What are the key properties of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 632.85 g/mol, XLogP of 11.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153442202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).