4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole

C28H29ClN2O2 — CID 6482618

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole
SMILESCOc1ccc(OCCCCCCc2c(-c3ccccc3)n[nH]c2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C28H29ClN2O2/c1-32-23-17-18-26(25(29)20-23)33-19-11-3-2-10-16-24-27(21-12-6-4-7-13-21)30-31-28(24)22-14-8-5-9-15-22/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3,(H,30,31)
InChIKeyJRVUBANWBVZYIT-UHFFFAOYSA-N
MW461.01 g/mol
LogP7.59
Rot. Bonds11

About 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole (PubChem CID 6482618) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole
PubChem CID6482618
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole
SMILESCOc1ccc(OCCCCCCc2c(-c3ccccc3)n[nH]c2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C28H29ClN2O2/c1-32-23-17-18-26(25(29)20-23)33-19-11-3-2-10-16-24-27(21-12-6-4-7-13-21)30-31-28(24)22-14-8-5-9-15-22/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3,(H,30,31)
InChIKeyJRVUBANWBVZYIT-UHFFFAOYSA-N
XLogP7.59
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 57.59
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 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole (CID 6482618) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole is COc1ccc(OCCCCCCc2c(-c3ccccc3)n[nH]c2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole?
The InChIKey is JRVUBANWBVZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-32-23-17-18-26(25(29)20-23)33-19-11-3-2-10-16-24-27(21-12-6-4-7-13-21)30-31-28(24)22-14-8-5-9-15-22/h4-9,12-15,17-18,20H,2-3,10-11,16,19H2,1H3,(H,30,31).
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole has a molecular weight of 461.01 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diphenyl-1H-pyrazole is sourced from PubChem (CID 6482618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).