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

C40H29FN4O3S — CID 153413835

IUPAC2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(S(=O)(=O)c2ccccc2)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C40H29FN4O3S/c1-26-19-34(49(46,47)33-11-4-3-5-12-33)20-27(2)40(26)28-24-43-44(25-28)30-9-8-10-31(22-30)48-32-15-16-36-35-13-6-7-14-37(35)45(38(36)23-32)39-21-29(41)17-18-42-39/h3-25H,1-2H3
InChIKeyIXFKWSXNEGFNCF-UHFFFAOYSA-N
MW664.76 g/mol
LogP9.41
Rot. Bonds7

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

2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153413835) has the molecular formula C40H29FN4O3S and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153413835
Molecular FormulaC40H29FN4O3S
Molecular Weight664.76 g/mol
Exact Mass664.19
IUPAC Name2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(S(=O)(=O)c2ccccc2)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C40H29FN4O3S/c1-26-19-34(49(46,47)33-11-4-3-5-12-33)20-27(2)40(26)28-24-43-44(25-28)30-9-8-10-31(22-30)48-32-15-16-36-35-13-6-7-14-37(35)45(38(36)23-32)39-21-29(41)17-18-42-39/h3-25H,1-2H3
InChIKeyIXFKWSXNEGFNCF-UHFFFAOYSA-N
XLogP9.41
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[3-(3,5-Dimethylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)pyridin-2-yl]carbazole;platinum
CID 162196540
3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-N,N-bis[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 177739359
9-(4-Fluoro-2-pyridinyl)-2-[3-(4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 86343413
2-[3-(4-Phenylpyrazol-1-yl)phenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole
CID 86343603
9-(4-Fluoro-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153412790
2-[3-[4-[2,6-Bis(fluoromethyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153412802
2-[3-[4-[2,6-Bis(fluoromethyl)-3,5-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153412820
2-[3-[4-[2,6-Bis(trifluoromethyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153412850
2-[3-[4-[4-(Fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153412854
2-[3-[4-(2,6-Dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153412858

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153413835) is 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(S(=O)(=O)c2ccccc2)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is IXFKWSXNEGFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FN4O3S/c1-26-19-34(49(46,47)33-11-4-3-5-12-33)20-27(2)40(26)28-24-43-44(25-28)30-9-8-10-31(22-30)48-32-15-16-36-35-13-6-7-14-37(35)45(38(36)23-32)39-21-29(41)17-18-42-39/h3-25H,1-2H3.
What are the key properties of 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 664.76 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(benzenesulfonyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153413835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).