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

C42H42N4O — CID 153440825

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
SMILESCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CC(C)(C)C)ccn1
InChIInChI=1S/C42H42N4O/c1-7-12-30-17-20-38-37(23-30)36-19-18-35(26-39(36)45(38)40-24-31(21-22-43-40)27-42(4,5)6)47-34-16-11-15-33(25-34)46-29(3)41(28(2)44-46)32-13-9-8-10-14-32/h8-11,13-26H,7,12,27H2,1-6H3
InChIKeyLMLJBPADLBDGBR-UHFFFAOYSA-N
MW618.83 g/mol
LogP10.98
Rot. Bonds8

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole (PubChem CID 153440825) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
PubChem CID153440825
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
SMILESCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CC(C)(C)C)ccn1
InChIInChI=1S/C42H42N4O/c1-7-12-30-17-20-38-37(23-30)36-19-18-35(26-39(36)45(38)40-24-31(21-22-43-40)27-42(4,5)6)47-34-16-11-15-33(25-34)46-29(3)41(28(2)44-46)32-13-9-8-10-14-32/h8-11,13-26H,7,12,27H2,1-6H3
InChIKeyLMLJBPADLBDGBR-UHFFFAOYSA-N
XLogP10.98
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole with MolForge

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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
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]-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
9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-propylcarbazole
CID 153441096
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-ethyl-2-pyridinyl)-6-methylcarbazole
CID 153440713
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
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944

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-propylcarbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole (CID 153440825) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole is CCCc1ccc2c(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-propylcarbazole?
The InChIKey is LMLJBPADLBDGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-7-12-30-17-20-38-37(23-30)36-19-18-35(26-39(36)45(38)40-24-31(21-22-43-40)27-42(4,5)6)47-34-16-11-15-33(25-34)46-29(3)41(28(2)44-46)32-13-9-8-10-14-32/h8-11,13-26H,7,12,27H2,1-6H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole has a molecular weight of 618.83 g/mol, XLogP of 10.98, 8 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-propylcarbazole is sourced from PubChem (CID 153440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).