2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C39H36N4OS2 — CID 153416964

IUPAC2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCSc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(SC)c1-c1c(C)cc(C)c(C)c1C
InChIInChI=1S/C39H36N4OS2/c1-23-17-18-40-35(19-23)42-33-14-9-8-13-31(33)32-16-15-30(22-34(32)42)44-29-12-10-11-28(21-29)43-39(46-7)37(38(41-43)45-6)36-25(3)20-24(2)26(4)27(36)5/h8-22H,1-7H3
InChIKeyPEPVPWKOMPWUHZ-UHFFFAOYSA-N
MW640.88 g/mol
LogP10.81
Rot. Bonds7

About 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153416964) has the molecular formula C39H36N4OS2 and a molecular weight of 640.88 g/mol. Its IUPAC name is 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153416964
Molecular FormulaC39H36N4OS2
Molecular Weight640.88 g/mol
Exact Mass640.23
IUPAC Name2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCSc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(SC)c1-c1c(C)cc(C)c(C)c1C
InChIInChI=1S/C39H36N4OS2/c1-23-17-18-40-35(19-23)42-33-14-9-8-13-31(33)32-16-15-30(22-34(32)42)44-29-12-10-11-28(21-29)43-39(46-7)37(38(41-43)45-6)36-25(3)20-24(2)26(4)27(36)5/h8-22H,1-7H3
InChIKeyPEPVPWKOMPWUHZ-UHFFFAOYSA-N
XLogP10.81
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153418075
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
2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416321
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-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443080
2-[3-[3,5-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416830
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-bis(methylsulfanyl)-4-(2,3,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153417534
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-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415666

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153416964) is 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CSc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(SC)c1-c1c(C)cc(C)c(C)c1C.
What is the InChIKey of 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is PEPVPWKOMPWUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4OS2/c1-23-17-18-40-35(19-23)42-33-14-9-8-13-31(33)32-16-15-30(22-34(32)42)44-29-12-10-11-28(21-29)43-39(46-7)37(38(41-43)45-6)36-25(3)20-24(2)26(4)27(36)5/h8-22H,1-7H3.
What are the key properties of 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 640.88 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).