2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

C29H21N5O — CID 155622974

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-n2nc(C)cc2C)c1
InChIInChI=1S/C29H21N5O/c1-19-14-20(2)34(32-19)22-15-21(30-3)16-24(17-22)35-23-11-12-26-25-8-4-5-9-27(25)33(28(26)18-23)29-10-6-7-13-31-29/h4-18H,1-2H3
InChIKeyBXUOCIULLKSKQW-UHFFFAOYSA-N
MW455.52 g/mol
LogP7.32
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 155622974) has the molecular formula C29H21N5O and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
PubChem CID155622974
Molecular FormulaC29H21N5O
Molecular Weight455.52 g/mol
Exact Mass455.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-n2nc(C)cc2C)c1
InChIInChI=1S/C29H21N5O/c1-19-14-20(2)34(32-19)22-15-21(30-3)16-24(17-22)35-23-11-12-26-25-8-4-5-9-27(25)33(28(26)18-23)29-10-6-7-13-31-29/h4-18H,1-2H3
InChIKeyBXUOCIULLKSKQW-UHFFFAOYSA-N
XLogP7.32
TPSA49.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
CID 155636272
2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-N,N-dimethylpyridin-4-amine;platinum
CID 158641122
2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 167399361
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyrimidin-2-ylcarbazole
CID 86344157
2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole
CID 155636164
2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole;platinum(2+)
CID 159758959
2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155635916
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 155635930
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-diphenyl-(9-pyridin-2-ylcarbazol-2-yl)silane
CID 155636088
1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
CID 171769413
2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155636022

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (CID 155622974) is 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-n2nc(C)cc2C)c1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is BXUOCIULLKSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O/c1-19-14-20(2)34(32-19)22-15-21(30-3)16-24(17-22)35-23-11-12-26-25-8-4-5-9-27(25)33(28(26)18-23)29-10-6-7-13-31-29/h4-18H,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 455.52 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 155622974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).