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

C37H31FN4O3 — CID 153414245

IUPAC2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1cc(C)cc(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C37H31FN4O3/c1-4-43-34-17-24(3)18-35(44-5-2)37(34)25-22-40-41(23-25)27-9-8-10-28(20-27)45-29-13-14-31-30-11-6-7-12-32(30)42(33(31)21-29)36-19-26(38)15-16-39-36/h6-23H,4-5H2,1-3H3
InChIKeyXFODVASGILRHRT-UHFFFAOYSA-N
MW598.68 g/mol
LogP9.07
Rot. Bonds9

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

2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153414245) has the molecular formula C37H31FN4O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153414245
Molecular FormulaC37H31FN4O3
Molecular Weight598.68 g/mol
Exact Mass598.24
IUPAC Name2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1cc(C)cc(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C37H31FN4O3/c1-4-43-34-17-24(3)18-35(44-5-2)37(34)25-22-40-41(23-25)27-9-8-10-28(20-27)45-29-13-14-31-30-11-6-7-12-32(30)42(33(31)21-29)36-19-26(38)15-16-39-36/h6-23H,4-5H2,1-3H3
InChIKeyXFODVASGILRHRT-UHFFFAOYSA-N
XLogP9.07
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(1-Methylindol-6-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162647138
2-(1-Methylindol-3-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162653003
9-Ethyl-2-[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbazole
CID 162661365
2-(1-Methylindazol-6-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 162664833
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
US10954240, Example 42
CID 118930246
US10954240, Example 43
CID 118930247
US11247990, Example 384
CID 138715017
US10954240, Example 37
CID 118930227
US12011444, Example 309
CID 135333257
US12011444, Example 83
CID 135333474

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153414245) is 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CCOc1cc(C)cc(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is XFODVASGILRHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O3/c1-4-43-34-17-24(3)18-35(44-5-2)37(34)25-22-40-41(23-25)27-9-8-10-28(20-27)45-29-13-14-31-30-11-6-7-12-32(30)42(33(31)21-29)36-19-26(38)15-16-39-36/h6-23H,4-5H2,1-3H3.
What are the key properties of 2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 598.68 g/mol, XLogP of 9.07, 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-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153414245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).