2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole

C41H40N4O — CID 153441318

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole
SMILESCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CC(C)(C)C)ccn1
InChIInChI=1S/C41H40N4O/c1-7-29-16-19-37-36(22-29)35-18-17-34(25-38(35)44(37)39-23-30(20-21-42-39)26-41(4,5)6)46-33-15-11-14-32(24-33)45-28(3)40(27(2)43-45)31-12-9-8-10-13-31/h8-25H,7,26H2,1-6H3
InChIKeyXWFKKAMYPZZBQE-UHFFFAOYSA-N
MW604.80 g/mol
LogP10.59
Rot. Bonds7

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole (PubChem CID 153441318) has the molecular formula C41H40N4O and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole
PubChem CID153441318
Molecular FormulaC41H40N4O
Molecular Weight604.80 g/mol
Exact Mass604.32
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole
SMILESCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CC(C)(C)C)ccn1
InChIInChI=1S/C41H40N4O/c1-7-29-16-19-37-36(22-29)35-18-17-34(25-38(35)44(37)39-23-30(20-21-42-39)26-41(4,5)6)46-33-15-11-14-32(24-33)45-28(3)40(27(2)43-45)31-12-9-8-10-13-31/h8-25H,7,26H2,1-6H3
InChIKeyXWFKKAMYPZZBQE-UHFFFAOYSA-N
XLogP10.59
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
CID 153440825
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
CID 153440713
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153440829
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441368
9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
CID 153441094
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-propyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441890
9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-propylcarbazole
CID 153441096
6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442220
6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441140
6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole (CID 153441318) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole is CCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CC(C)(C)C)ccn1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole?
The InChIKey is XWFKKAMYPZZBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O/c1-7-29-16-19-37-36(22-29)35-18-17-34(25-38(35)44(37)39-23-30(20-21-42-39)26-41(4,5)6)46-33-15-11-14-32(24-33)45-28(3)40(27(2)43-45)31-12-9-8-10-13-31/h8-25H,7,26H2,1-6H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole has a molecular weight of 604.80 g/mol, XLogP of 10.59, 7 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-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole is sourced from PubChem (CID 153441318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).