2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C48H38N4O3 — CID 153416946

IUPAC2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(Oc7ccccc7)cc(C)cc6Oc6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C48H38N4O3/c1-31-24-25-49-46(28-31)51-42-21-12-11-20-40(42)41-23-22-39(30-43(41)51)53-38-19-13-14-35(29-38)52-34(4)47(33(3)50-52)48-44(54-36-15-7-5-8-16-36)26-32(2)27-45(48)55-37-17-9-6-10-18-37/h5-30H,1-4H3
InChIKeyVZBBKJLQGBVGDF-UHFFFAOYSA-N
MW718.86 g/mol
LogP12.64
Rot. Bonds9

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

2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153416946) has the molecular formula C48H38N4O3 and a molecular weight of 718.86 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153416946
Molecular FormulaC48H38N4O3
Molecular Weight718.86 g/mol
Exact Mass718.29
IUPAC Name2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(Oc7ccccc7)cc(C)cc6Oc6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C48H38N4O3/c1-31-24-25-49-46(28-31)51-42-21-12-11-20-40(42)41-23-22-39(30-43(41)51)53-38-19-13-14-35(29-38)52-34(4)47(33(3)50-52)48-44(54-36-15-7-5-8-16-36)26-32(2)27-45(48)55-37-17-9-6-10-18-37/h5-30H,1-4H3
InChIKeyVZBBKJLQGBVGDF-UHFFFAOYSA-N
XLogP12.64
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416830
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-(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-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443608
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
2-[3-(3,5-dimethyl-4-pyridin-2-ylpyrazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 140729894
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416758
2-[3-[4-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443501
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
CID 153440713

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153416946) is 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(Oc7ccccc7)cc(C)cc6Oc6ccccc6)c5C)c4)cc32)c1.
What is the InChIKey of 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is VZBBKJLQGBVGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O3/c1-31-24-25-49-46(28-31)51-42-21-12-11-20-40(42)41-23-22-39(30-43(41)51)53-38-19-13-14-35(29-38)52-34(4)47(33(3)50-52)48-44(54-36-15-7-5-8-16-36)26-32(2)27-45(48)55-37-17-9-6-10-18-37/h5-30H,1-4H3.
What are the key properties of 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 718.86 g/mol, XLogP of 12.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).