2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C38H33FN4O3 — CID 153413495

IUPAC2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1c(C)cc(C)c(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C38H33FN4O3/c1-5-44-37-24(3)18-25(4)38(45-6-2)36(37)26-22-41-42(23-26)28-10-9-11-29(20-28)46-30-14-15-32-31-12-7-8-13-33(31)43(34(32)21-30)35-19-27(39)16-17-40-35/h7-23H,5-6H2,1-4H3
InChIKeyLXFHSJAAFBGHIP-UHFFFAOYSA-N
MW612.71 g/mol
LogP9.38
Rot. Bonds9

About 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153413495) has the molecular formula C38H33FN4O3 and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153413495
Molecular FormulaC38H33FN4O3
Molecular Weight612.71 g/mol
Exact Mass612.25
IUPAC Name2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1c(C)cc(C)c(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C38H33FN4O3/c1-5-44-37-24(3)18-25(4)38(45-6-2)36(37)26-22-41-42(23-26)28-10-9-11-29(20-28)46-30-14-15-32-31-12-7-8-13-33(31)43(34(32)21-30)35-19-27(39)16-17-40-35/h7-23H,5-6H2,1-4H3
InChIKeyLXFHSJAAFBGHIP-UHFFFAOYSA-N
XLogP9.38
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole with MolForge

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Related Compounds

US10457677, Example 14
CID 122589424
US10457677, Example 24
CID 122589434
US10457677, Example 16
CID 122589436
2-(1-Methylindol-3-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162653003
1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 71728637
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694536
1-Cyclopentyl-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694838
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72694839
3-[2-Fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90075680
US10954240, Example 42
CID 118930246
US10954240, Example 43
CID 118930247
US10457677, Example 50
CID 134325592

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153413495) is 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CCOc1c(C)cc(C)c(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is LXFHSJAAFBGHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN4O3/c1-5-44-37-24(3)18-25(4)38(45-6-2)36(37)26-22-41-42(23-26)28-10-9-11-29(20-28)46-30-14-15-32-31-12-7-8-13-33(31)43(34(32)21-30)35-19-27(39)16-17-40-35/h7-23H,5-6H2,1-4H3.
What are the key properties of 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 612.71 g/mol, XLogP of 9.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-diethoxy-3,5-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153413495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).