4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole

C16H21FN2O — CID 5103061

IUPAC4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCCOc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O/c1-12-16(13(2)19-18-12)6-4-3-5-11-20-15-9-7-14(17)8-10-15/h7-10H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyJUKXKZSWWYOPLG-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.96
Rot. Bonds7

About 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole

4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 5103061) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole
PubChem CID5103061
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCCOc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O/c1-12-16(13(2)19-18-12)6-4-3-5-11-20-15-9-7-14(17)8-10-15/h7-10H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyJUKXKZSWWYOPLG-UHFFFAOYSA-N
XLogP3.96
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole (CID 5103061) is 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CCCCCOc1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is JUKXKZSWWYOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-12-16(13(2)19-18-12)6-4-3-5-11-20-15-9-7-14(17)8-10-15/h7-10H,3-6,11H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole?
4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 276.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 5103061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).