3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol

C19H27ClN2O2 — CID 6482622

IUPAC3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol
SMILESCCc1n[nH]c(CC)c1CCCCCCOc1ccc(O)cc1Cl
InChIInChI=1S/C19H27ClN2O2/c1-3-17-15(18(4-2)22-21-17)9-7-5-6-8-12-24-19-11-10-14(23)13-16(19)20/h10-11,13,23H,3-9,12H2,1-2H3,(H,21,22)
InChIKeyJXVLDKLKUMGCNK-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.08
Rot. Bonds10

About 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol

3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol (PubChem CID 6482622) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol.

Molecular Properties

Compound Name3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol
PubChem CID6482622
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol
SMILESCCc1n[nH]c(CC)c1CCCCCCOc1ccc(O)cc1Cl
InChIInChI=1S/C19H27ClN2O2/c1-3-17-15(18(4-2)22-21-17)9-7-5-6-8-12-24-19-11-10-14(23)13-16(19)20/h10-11,13,23H,3-9,12H2,1-2H3,(H,21,22)
InChIKeyJXVLDKLKUMGCNK-UHFFFAOYSA-N
XLogP5.08
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.08
H-Bond Donors ≤ 52
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 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol?
The IUPAC name of 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol (CID 6482622) is 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol.
What is the SMILES notation for 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol?
The canonical SMILES for 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol is CCc1n[nH]c(CC)c1CCCCCCOc1ccc(O)cc1Cl.
What is the InChIKey of 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol?
The InChIKey is JXVLDKLKUMGCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-3-17-15(18(4-2)22-21-17)9-7-5-6-8-12-24-19-11-10-14(23)13-16(19)20/h10-11,13,23H,3-9,12H2,1-2H3,(H,21,22).
What are the key properties of 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol?
3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol has a molecular weight of 350.89 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol is sourced from PubChem (CID 6482622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).