2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole

C39H35FN4O — CID 153441616

IUPAC2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccc(F)cc3c3ccc(Oc4cc(-n5nc(C)c(-c6ccccc6)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C39H35FN4O/c1-24-16-17-41-37(18-24)43-35-15-12-29(40)21-34(35)33-14-13-31(23-36(33)43)45-32-20-28(39(4,5)6)19-30(22-32)44-26(3)38(25(2)42-44)27-10-8-7-9-11-27/h7-23H,1-6H3
InChIKeyLOPLQWWHHRSWKN-UHFFFAOYSA-N
MW594.73 g/mol
LogP10.19
Rot. Bonds5

About 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441616) has the molecular formula C39H35FN4O and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441616
Molecular FormulaC39H35FN4O
Molecular Weight594.73 g/mol
Exact Mass594.28
IUPAC Name2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccc(F)cc3c3ccc(Oc4cc(-n5nc(C)c(-c6ccccc6)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C39H35FN4O/c1-24-16-17-41-37(18-24)43-35-15-12-29(40)21-34(35)33-14-13-31(23-36(33)43)45-32-20-28(39(4,5)6)19-30(22-32)44-26(3)38(25(2)42-44)27-10-8-7-9-11-27/h7-23H,1-6H3
InChIKeyLOPLQWWHHRSWKN-UHFFFAOYSA-N
XLogP10.19
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153442418
2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443254
2-[3-tert-butyl-5-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153415504
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442154
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441766
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
CID 153442105
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
2-[3-tert-butyl-5-(3-methyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 153441828
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
CID 153441236

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole (CID 153441616) is 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccc(F)cc3c3ccc(Oc4cc(-n5nc(C)c(-c6ccccc6)c5C)cc(C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is LOPLQWWHHRSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O/c1-24-16-17-41-37(18-24)43-35-15-12-29(40)21-34(35)33-14-13-31(23-36(33)43)45-32-20-28(39(4,5)6)19-30(22-32)44-26(3)38(25(2)42-44)27-10-8-7-9-11-27/h7-23H,1-6H3.
What are the key properties of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 594.73 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).