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

C39H35FN4O3 — CID 153413729

IUPAC2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1c(C)c(C)c(C)c(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C39H35FN4O3/c1-6-45-38-25(4)24(3)26(5)39(46-7-2)37(38)27-22-42-43(23-27)29-11-10-12-30(20-29)47-31-15-16-33-32-13-8-9-14-34(32)44(35(33)21-31)36-19-28(40)17-18-41-36/h8-23H,6-7H2,1-5H3
InChIKeySEGXVDOKUVRQDJ-UHFFFAOYSA-N
MW626.73 g/mol
LogP9.69
Rot. Bonds9

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

2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153413729) has the molecular formula C39H35FN4O3 and a molecular weight of 626.73 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153413729
Molecular FormulaC39H35FN4O3
Molecular Weight626.73 g/mol
Exact Mass626.27
IUPAC Name2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCCOc1c(C)c(C)c(C)c(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C39H35FN4O3/c1-6-45-38-25(4)24(3)26(5)39(46-7-2)37(38)27-22-42-43(23-27)29-11-10-12-30(20-29)47-31-15-16-33-32-13-8-9-14-34(32)44(35(33)21-31)36-19-28(40)17-18-41-36/h8-23H,6-7H2,1-5H3
InChIKeySEGXVDOKUVRQDJ-UHFFFAOYSA-N
XLogP9.69
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-Ethyl-2-[7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbazole
CID 162661365
8-[[3-Fluoro-5-(4-methoxy-2,3-dihydrochromen-4-yl)phenyl]methoxy]-5-imidazol-1-yl-[1,2,4]triazolo[4,3-a]quinazoline
CID 68346181
[1-[(3-Fluorophenyl)methyl]indol-5-yl]-[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]diazene
CID 69779414
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)phenoxy)-9-(4-fluoropyridin-2-yl)-9H-carbazole
CID 86343982
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)phenoxy)-9-(4-(trifluoromethyl)pyridin-2-yl)-9H-carbazole
CID 86344155
3-[2-(3,3-Difluoropyrrolidin-1-yl)pyridin-4-yl]-5-propan-2-yloxy-1-tritylindazole
CID 90400827
3-[4-[3-Fluoro-5-[[1-(2-phenylmethoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118217344
3-[4-[3-[(1-Benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118217350
2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 123526714
2-[7-fluoro-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxyindol-3-yl]-4-(6-fluoro-4-methoxy-1-pyrimidin-2-ylindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
CID 123675901
3-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol
CID 146650700
3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole
CID 157510820

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153413729) is 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CCOc1c(C)c(C)c(C)c(OCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is SEGXVDOKUVRQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O3/c1-6-45-38-25(4)24(3)26(5)39(46-7-2)37(38)27-22-42-43(23-27)29-11-10-12-30(20-29)47-31-15-16-33-32-13-8-9-14-34(32)44(35(33)21-31)36-19-28(40)17-18-41-36/h8-23H,6-7H2,1-5H3.
What are the key properties of 2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 626.73 g/mol, XLogP of 9.69, 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-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153413729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).