2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C40H37FN4O — CID 153443616

IUPAC2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccc3c4ccccc4n(-c4cc(F)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)c(C)c(C)c(C)c3C)c2C)c1
InChIInChI=1S/C40H37FN4O/c1-22-17-31(45-29(8)40(28(7)43-45)39-26(5)24(3)23(2)25(4)27(39)6)20-33(18-22)46-32-13-14-35-34-11-9-10-12-36(34)44(37(35)21-32)38-19-30(41)15-16-42-38/h9-21H,1-8H3
InChIKeyMOSPEJZCTQLOAF-UHFFFAOYSA-N
MW608.76 g/mol
LogP10.43
Rot. Bonds5

About 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153443616) has the molecular formula C40H37FN4O and a molecular weight of 608.76 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153443616
Molecular FormulaC40H37FN4O
Molecular Weight608.76 g/mol
Exact Mass608.30
IUPAC Name2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccc3c4ccccc4n(-c4cc(F)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)c(C)c(C)c(C)c3C)c2C)c1
InChIInChI=1S/C40H37FN4O/c1-22-17-31(45-29(8)40(28(7)43-45)39-26(5)24(3)23(2)25(4)27(39)6)20-33(18-22)46-32-13-14-35-34-11-9-10-12-36(34)44(37(35)21-32)38-19-30(41)15-16-42-38/h9-21H,1-8H3
InChIKeyMOSPEJZCTQLOAF-UHFFFAOYSA-N
XLogP10.43
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153443425
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
(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-(2,4,6-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-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
CID 153442105
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
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-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416946
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
CID 153441616
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-tert-butyl-5-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153415504

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 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) is 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(F)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C)c(C)c(C)c(C)c3C)c2C)c1.
What is the InChIKey of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is MOSPEJZCTQLOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN4O/c1-22-17-31(45-29(8)40(28(7)43-45)39-26(5)24(3)23(2)25(4)27(39)6)20-33(18-22)46-32-13-14-35-34-11-9-10-12-36(34)44(37(35)21-32)38-19-30(41)15-16-42-38/h9-21H,1-8H3.
What are the key properties of 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 608.76 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153443616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).