4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole

C20H29ClN2O2 — CID 6482609

IUPAC4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole
SMILESCOc1ccc(OCCCCCCCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C20H29ClN2O2/c1-15-18(16(2)23(3)22-15)10-8-6-5-7-9-13-25-20-12-11-17(24-4)14-19(20)21/h11-12,14H,5-10,13H2,1-4H3
InChIKeyRSSACAJQKSSJDB-UHFFFAOYSA-N
MW364.92 g/mol
LogP5.27
Rot. Bonds10

About 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole

4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole (PubChem CID 6482609) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole
PubChem CID6482609
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole
SMILESCOc1ccc(OCCCCCCCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C20H29ClN2O2/c1-15-18(16(2)23(3)22-15)10-8-6-5-7-9-13-25-20-12-11-17(24-4)14-19(20)21/h11-12,14H,5-10,13H2,1-4H3
InChIKeyRSSACAJQKSSJDB-UHFFFAOYSA-N
XLogP5.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.92
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole (CID 6482609) is 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole is COc1ccc(OCCCCCCCc2c(C)nn(C)c2C)c(Cl)c1.
What is the InChIKey of 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole?
The InChIKey is RSSACAJQKSSJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-15-18(16(2)23(3)22-15)10-8-6-5-7-9-13-25-20-12-11-17(24-4)14-19(20)21/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole?
4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole has a molecular weight of 364.92 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 6482609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).