2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C39H36N4OS — CID 153414910

IUPAC2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCCSc1cc(C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)c3)c2)c(C)c1
InChIInChI=1S/C39H36N4OS/c1-6-45-33-18-26(4)39(27(5)19-33)29-23-41-42(24-29)30-10-9-11-31(21-30)44-32-14-15-35-34-12-7-8-13-36(34)43(37(35)22-32)38-20-28(25(2)3)16-17-40-38/h7-25H,6H2,1-5H3
InChIKeyFVAQRVGPYZAFGL-UHFFFAOYSA-N
MW608.81 g/mol
LogP10.68
Rot. Bonds8

About 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153414910) has the molecular formula C39H36N4OS and a molecular weight of 608.81 g/mol. Its IUPAC name is 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID153414910
Molecular FormulaC39H36N4OS
Molecular Weight608.81 g/mol
Exact Mass608.26
IUPAC Name2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCCSc1cc(C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)c3)c2)c(C)c1
InChIInChI=1S/C39H36N4OS/c1-6-45-33-18-26(4)39(27(5)19-33)29-23-41-42(24-29)30-10-9-11-31(21-30)44-32-14-15-35-34-12-7-8-13-36(34)43(37(35)22-32)38-20-28(25(2)3)16-17-40-38/h7-25H,6H2,1-5H3
InChIKeyFVAQRVGPYZAFGL-UHFFFAOYSA-N
XLogP10.68
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414886
2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153413086
2-[3-[4-(4-methyl-2,6-diphenylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414664
1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153414866
2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413881
2-[3-[4-(4-ethoxy-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153413959
9-[4-(2-methylpropyl)-2-pyridinyl]-2-[3-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414468
2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153412804
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413831
9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153413645
1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153413011

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153414910) is 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CCSc1cc(C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)c3)c2)c(C)c1.
What is the InChIKey of 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is FVAQRVGPYZAFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4OS/c1-6-45-33-18-26(4)39(27(5)19-33)29-23-41-42(24-29)30-10-9-11-31(21-30)44-32-14-15-35-34-12-7-8-13-36(34)43(37(35)22-32)38-20-28(25(2)3)16-17-40-38/h7-25H,6H2,1-5H3.
What are the key properties of 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 608.81 g/mol, XLogP of 10.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).