2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C37H31FN4O — CID 153443425

IUPAC2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccc3c4ccccc4n(-c4cc(F)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)cccc3C)c2C)c1
InChIInChI=1S/C37H31FN4O/c1-22-17-28(42-26(5)37(25(4)40-42)36-23(2)9-8-10-24(36)3)20-30(18-22)43-29-13-14-32-31-11-6-7-12-33(31)41(34(32)21-29)35-19-27(38)15-16-39-35/h6-21H,1-5H3
InChIKeyKLSYDKHAUYJBEM-UHFFFAOYSA-N
MW566.68 g/mol
LogP9.50
Rot. Bonds5

About 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153443425) has the molecular formula C37H31FN4O and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153443425
Molecular FormulaC37H31FN4O
Molecular Weight566.68 g/mol
Exact Mass566.25
IUPAC Name2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccc3c4ccccc4n(-c4cc(F)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)cccc3C)c2C)c1
InChIInChI=1S/C37H31FN4O/c1-22-17-28(42-26(5)37(25(4)40-42)36-23(2)9-8-10-24(36)3)20-30(18-22)43-29-13-14-32-31-11-6-7-12-33(31)41(34(32)21-29)35-19-27(38)15-16-39-35/h6-21H,1-5H3
InChIKeyKLSYDKHAUYJBEM-UHFFFAOYSA-N
XLogP9.50
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153443616
2-[3-[3,5-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416830
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417870
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-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932
2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153418095
(4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine
CID 158838189
2-[3-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443569
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
CID 153442105
2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443025
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153443425) is 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(F)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)cccc3C)c2C)c1.
What is the InChIKey of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is KLSYDKHAUYJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O/c1-22-17-28(42-26(5)37(25(4)40-42)36-23(2)9-8-10-24(36)3)20-30(18-22)43-29-13-14-32-31-11-6-7-12-33(31)41(34(32)21-29)35-19-27(38)15-16-39-35/h6-21H,1-5H3.
What are the key properties of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 566.68 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153443425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).