2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C42H42N4O — CID 153443527

IUPAC2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1c(-c2c(C)cccc2C)c(CC)nn1-c1cc(C)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1
InChIInChI=1S/C42H42N4O/c1-7-9-16-38-42(41-29(5)13-12-14-30(41)6)36(8-2)44-46(38)31-22-28(4)23-33(25-31)47-32-18-19-35-34-15-10-11-17-37(34)45(39(35)26-32)40-24-27(3)20-21-43-40/h10-15,17-26H,7-9,16H2,1-6H3
InChIKeySCZORZKACSBCCG-UHFFFAOYSA-N
MW618.83 g/mol
LogP10.96
Rot. Bonds9

About 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153443527) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153443527
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1c(-c2c(C)cccc2C)c(CC)nn1-c1cc(C)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1
InChIInChI=1S/C42H42N4O/c1-7-9-16-38-42(41-29(5)13-12-14-30(41)6)36(8-2)44-46(38)31-22-28(4)23-33(25-31)47-32-18-19-35-34-15-10-11-17-37(34)45(39(35)26-32)40-24-27(3)20-21-43-40/h10-15,17-26H,7-9,16H2,1-6H3
InChIKeySCZORZKACSBCCG-UHFFFAOYSA-N
XLogP10.96
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443025
2-[3-butyl-5-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442696
2-[3-butyl-5-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153443548
2-[3-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153442884
2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417035
2-[3-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443095
2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415666
2-[3-tert-butyl-5-[5-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416161
9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
CID 153442766
2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416954
2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153441092
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153443527) is 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1c(-c2c(C)cccc2C)c(CC)nn1-c1cc(C)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1.
What is the InChIKey of 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is SCZORZKACSBCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-7-9-16-38-42(41-29(5)13-12-14-30(41)6)36(8-2)44-46(38)31-22-28(4)23-33(25-31)47-32-18-19-35-34-15-10-11-17-37(34)45(39(35)26-32)40-24-27(3)20-21-43-40/h10-15,17-26H,7-9,16H2,1-6H3.
What are the key properties of 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 10.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).