2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole

C43H44N4O2 — CID 153440801

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole
SMILESCOc1ccnc(-n2c3ccc(C(C)CCCC(C)C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C43H44N4O2/c1-28(2)12-10-13-29(3)33-18-21-40-39(24-33)38-20-19-37(26-41(38)46(40)42-27-35(48-6)22-23-44-42)49-36-17-11-16-34(25-36)47-31(5)43(30(4)45-47)32-14-8-7-9-15-32/h7-9,11,14-29H,10,12-13H2,1-6H3
InChIKeyKIVQTBVKRUOSKQ-UHFFFAOYSA-N
MW648.85 g/mol
LogP11.38
Rot. Bonds11

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole (PubChem CID 153440801) has the molecular formula C43H44N4O2 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole
PubChem CID153440801
Molecular FormulaC43H44N4O2
Molecular Weight648.85 g/mol
Exact Mass648.35
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole
SMILESCOc1ccnc(-n2c3ccc(C(C)CCCC(C)C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C43H44N4O2/c1-28(2)12-10-13-29(3)33-18-21-40-39(24-33)38-20-19-37(26-41(38)46(40)42-27-35(48-6)22-23-44-42)49-36-17-11-16-34(25-36)47-31(5)43(30(4)45-47)32-14-8-7-9-15-32/h7-9,11,14-29H,10,12-13H2,1-6H3
InChIKeyKIVQTBVKRUOSKQ-UHFFFAOYSA-N
XLogP11.38
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442012
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-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443608
6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573
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-ethyl-2-pyridinyl)-6-methylcarbazole
CID 153440713
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)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441368
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-propyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441890
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)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153442032
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole (CID 153440801) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole is COc1ccnc(-n2c3ccc(C(C)CCCC(C)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-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole?
The InChIKey is KIVQTBVKRUOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O2/c1-28(2)12-10-13-29(3)33-18-21-40-39(24-33)38-20-19-37(26-41(38)46(40)42-27-35(48-6)22-23-44-42)49-36-17-11-16-34(25-36)47-31(5)43(30(4)45-47)32-14-8-7-9-15-32/h7-9,11,14-29H,10,12-13H2,1-6H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole has a molecular weight of 648.85 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole is sourced from PubChem (CID 153440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).