4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole

C21H31ClN2O2 — CID 6482604

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole
SMILESCCCn1nc(C)c(CCCCCCOc2ccc(OC)cc2Cl)c1C
InChIInChI=1S/C21H31ClN2O2/c1-5-13-24-17(3)19(16(2)23-24)10-8-6-7-9-14-26-21-12-11-18(25-4)15-20(21)22/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyGKIRESSLOFXZBU-UHFFFAOYSA-N
MW378.94 g/mol
LogP5.75
Rot. Bonds11

About 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole (PubChem CID 6482604) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole
PubChem CID6482604
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole
SMILESCCCn1nc(C)c(CCCCCCOc2ccc(OC)cc2Cl)c1C
InChIInChI=1S/C21H31ClN2O2/c1-5-13-24-17(3)19(16(2)23-24)10-8-6-7-9-14-26-21-12-11-18(25-4)15-20(21)22/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyGKIRESSLOFXZBU-UHFFFAOYSA-N
XLogP5.75
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 55.75
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-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole (CID 6482604) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole is CCCn1nc(C)c(CCCCCCOc2ccc(OC)cc2Cl)c1C.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole?
The InChIKey is GKIRESSLOFXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-5-13-24-17(3)19(16(2)23-24)10-8-6-7-9-14-26-21-12-11-18(25-4)15-20(21)22/h11-12,15H,5-10,13-14H2,1-4H3.
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole has a molecular weight of 378.94 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1-propylpyrazole is sourced from PubChem (CID 6482604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).