2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C40H38N4OS — CID 153418083

IUPAC2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCSc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2C(C)C)c(C)c1
InChIInChI=1S/C40H38N4OS/c1-24(2)40-39(38-26(4)20-32(46-7)21-27(38)5)28(6)42-44(40)29-11-10-12-30(22-29)45-31-15-16-34-33-13-8-9-14-35(33)43(36(34)23-31)37-19-25(3)17-18-41-37/h8-24H,1-7H3
InChIKeyUGLZCDVQQKTBBG-UHFFFAOYSA-N
MW622.84 g/mol
LogP10.90
Rot. Bonds7

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

2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153418083) has the molecular formula C40H38N4OS and a molecular weight of 622.84 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153418083
Molecular FormulaC40H38N4OS
Molecular Weight622.84 g/mol
Exact Mass622.28
IUPAC Name2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCSc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2C(C)C)c(C)c1
InChIInChI=1S/C40H38N4OS/c1-24(2)40-39(38-26(4)20-32(46-7)21-27(38)5)28(6)42-44(40)29-11-10-12-30(22-29)45-31-15-16-34-33-13-8-9-14-35(33)43(36(34)23-31)37-19-25(3)17-18-41-37/h8-24H,1-7H3
InChIKeyUGLZCDVQQKTBBG-UHFFFAOYSA-N
XLogP10.90
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417537
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-[4-(2,6-dimethyl-4-pyridin-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416511
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-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416964
2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153418075
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-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442930
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417219
2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CSc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2C(C)C)c(C)c1.
What is the InChIKey of 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is UGLZCDVQQKTBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4OS/c1-24(2)40-39(38-26(4)20-32(46-7)21-27(38)5)28(6)42-44(40)29-11-10-12-30(22-29)45-31-15-16-34-33-13-8-9-14-35(33)43(36(34)23-31)37-19-25(3)17-18-41-37/h8-24H,1-7H3.
What are the key properties of 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 622.84 g/mol, XLogP of 10.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153418083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).