4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole

C14H17FN2O — CID 2058016

IUPAC4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCOc1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
InChIKeySIXWAFDHGGAHMK-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.18
Rot. Bonds5

About 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole

4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 2058016) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
PubChem CID2058016
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCOc1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
InChIKeySIXWAFDHGGAHMK-UHFFFAOYSA-N
XLogP3.18
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.18
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-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole (CID 2058016) is 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CCCOc1ccccc1F.
What is the InChIKey of 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is SIXWAFDHGGAHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 248.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 2058016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).