4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole

C21H31ClN2O2 — CID 6482600

IUPAC4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1CCCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C21H31ClN2O2/c1-4-19-17(20(5-2)24-23-19)11-9-7-6-8-10-14-26-21-13-12-16(25-3)15-18(21)22/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
InChIKeyDLQFBDFSWFJIDD-UHFFFAOYSA-N
MW378.94 g/mol
LogP5.77
Rot. Bonds12

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

4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole (PubChem CID 6482600) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole
PubChem CID6482600
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1CCCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C21H31ClN2O2/c1-4-19-17(20(5-2)24-23-19)11-9-7-6-8-10-14-26-21-13-12-16(25-3)15-18(21)22/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
InChIKeyDLQFBDFSWFJIDD-UHFFFAOYSA-N
XLogP5.77
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 55.77
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-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole?
The IUPAC name of 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole (CID 6482600) is 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole.
What is the SMILES notation for 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole?
The canonical SMILES for 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole is CCc1n[nH]c(CC)c1CCCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole?
The InChIKey is DLQFBDFSWFJIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-4-19-17(20(5-2)24-23-19)11-9-7-6-8-10-14-26-21-13-12-16(25-3)15-18(21)22/h12-13,15H,4-11,14H2,1-3H3,(H,23,24).
What are the key properties of 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole?
4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole has a molecular weight of 378.94 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-chloro-4-methoxyphenoxy)heptyl]-3,5-diethyl-1H-pyrazole is sourced from PubChem (CID 6482600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).