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

C36H29FN4O3 — CID 153414414

IUPAC2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1cccc(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C36H29FN4O3/c1-3-42-33-13-8-14-34(43-4-2)36(33)24-22-39-40(23-24)26-9-7-10-27(20-26)44-28-15-16-30-29-11-5-6-12-31(29)41(32(30)21-28)35-19-25(37)17-18-38-35/h5-23H,3-4H2,1-2H3
InChIKeyNUQSVGNMMYXCTR-UHFFFAOYSA-N
MW584.65 g/mol
LogP8.76
Rot. Bonds9

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

2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153414414) has the molecular formula C36H29FN4O3 and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153414414
Molecular FormulaC36H29FN4O3
Molecular Weight584.65 g/mol
Exact Mass584.22
IUPAC Name2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1cccc(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C36H29FN4O3/c1-3-42-33-13-8-14-34(43-4-2)36(33)24-22-39-40(23-24)26-9-7-10-27(20-26)44-28-15-16-30-29-11-5-6-12-31(29)41(32(30)21-28)35-19-25(37)17-18-38-35/h5-23H,3-4H2,1-2H3
InChIKeyNUQSVGNMMYXCTR-UHFFFAOYSA-N
XLogP8.76
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241657
2-(1-Methylindol-3-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162653003
6-(2-Fluoro-6-methoxyphenyl)-1-(6-pyrrolidin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162659515
9-Ethyl-2-[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbazole
CID 162661365
1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 71728637
1-(2-methoxy-4-phenoxyphenyl)-3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyrazin-8-amine
CID 57960875
US10266548, Example 2-53-1
CID 71554229
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
3-[4-[3-[(3-Benzylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694641
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-[4-Amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 72694943

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153414414) is 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CCOc1cccc(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is NUQSVGNMMYXCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN4O3/c1-3-42-33-13-8-14-34(43-4-2)36(33)24-22-39-40(23-24)26-9-7-10-27(20-26)44-28-15-16-30-29-11-5-6-12-31(29)41(32(30)21-28)35-19-25(37)17-18-38-35/h5-23H,3-4H2,1-2H3.
What are the key properties of 2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 584.65 g/mol, XLogP of 8.76, 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-diethoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153414414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).