2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole

C27H26ClN3O — CID 5272789

IUPAC2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole
SMILESClc1cnn(-c2ccccc2)c1CCCCCCOc1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C27H26ClN3O/c28-24-19-29-31(20-10-4-3-5-11-20)27(24)14-6-1-2-9-17-32-21-15-16-23-22-12-7-8-13-25(22)30-26(23)18-21/h3-5,7-8,10-13,15-16,18-19,30H,1-2,6,9,14,17H2
InChIKeyAHLKRFUNZPAVSL-UHFFFAOYSA-N
MW443.98 g/mol
LogP7.34
Rot. Bonds9

About 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole

2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole (PubChem CID 5272789) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole.

Molecular Properties

Compound Name2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole
PubChem CID5272789
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole
SMILESClc1cnn(-c2ccccc2)c1CCCCCCOc1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C27H26ClN3O/c28-24-19-29-31(20-10-4-3-5-11-20)27(24)14-6-1-2-9-17-32-21-15-16-23-22-12-7-8-13-25(22)30-26(23)18-21/h3-5,7-8,10-13,15-16,18-19,30H,1-2,6,9,14,17H2
InChIKeyAHLKRFUNZPAVSL-UHFFFAOYSA-N
XLogP7.34
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole?
The IUPAC name of 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole (CID 5272789) is 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole.
What is the SMILES notation for 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole?
The canonical SMILES for 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole is Clc1cnn(-c2ccccc2)c1CCCCCCOc1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole?
The InChIKey is AHLKRFUNZPAVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c28-24-19-29-31(20-10-4-3-5-11-20)27(24)14-6-1-2-9-17-32-21-15-16-23-22-12-7-8-13-25(22)30-26(23)18-21/h3-5,7-8,10-13,15-16,18-19,30H,1-2,6,9,14,17H2.
What are the key properties of 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole?
2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole has a molecular weight of 443.98 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-1-phenylpyrazol-5-yl)hexoxy]-9H-carbazole is sourced from PubChem (CID 5272789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).