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

C37H32N4O — CID 153440713

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
SMILESCCc1ccnc(-n2c3ccc(C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C37H32N4O/c1-5-27-18-19-38-36(21-27)40-34-17-14-24(2)20-33(34)32-16-15-31(23-35(32)40)42-30-13-9-12-29(22-30)41-26(4)37(25(3)39-41)28-10-7-6-8-11-28/h6-23H,5H2,1-4H3
InChIKeyLPGKWCXCMOCQNO-UHFFFAOYSA-N
MW548.69 g/mol
LogP9.31
Rot. Bonds6

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole (PubChem CID 153440713) has the molecular formula C37H32N4O and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
PubChem CID153440713
Molecular FormulaC37H32N4O
Molecular Weight548.69 g/mol
Exact Mass548.26
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
SMILESCCc1ccnc(-n2c3ccc(C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C37H32N4O/c1-5-27-18-19-38-36(21-27)40-34-17-14-24(2)20-33(34)32-16-15-31(23-35(32)40)42-30-13-9-12-29(22-30)41-26(4)37(25(3)39-41)28-10-7-6-8-11-28/h6-23H,5H2,1-4H3
InChIKeyLPGKWCXCMOCQNO-UHFFFAOYSA-N
XLogP9.31
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 59.31
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-ethylcarbazole
CID 153441318
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-propyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441890
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153440829
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138
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]-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-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
CID 153440825
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-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
CID 153442105
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-ethyl-2-pyridinyl)-6-methylcarbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole (CID 153440713) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole is CCc1ccnc(-n2c3ccc(C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole?
The InChIKey is LPGKWCXCMOCQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O/c1-5-27-18-19-38-36(21-27)40-34-17-14-24(2)20-33(34)32-16-15-31(23-35(32)40)42-30-13-9-12-29(22-30)41-26(4)37(25(3)39-41)28-10-7-6-8-11-28/h6-23H,5H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole has a molecular weight of 548.69 g/mol, XLogP of 9.31, 6 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-ethyl-2-pyridinyl)-6-methylcarbazole is sourced from PubChem (CID 153440713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).