3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate

C14H15FN2O3 — CID 55425736

IUPAC3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCCOc2ccc(F)cc2)cn1
InChIInChI=1S/C14H15FN2O3/c1-17-10-11(9-16-17)14(18)20-8-2-7-19-13-5-3-12(15)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyCNUDCVWSLBXILH-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.19
Rot. Bonds6

About 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate

3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate (PubChem CID 55425736) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
PubChem CID55425736
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCCOc2ccc(F)cc2)cn1
InChIInChI=1S/C14H15FN2O3/c1-17-10-11(9-16-17)14(18)20-8-2-7-19-13-5-3-12(15)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyCNUDCVWSLBXILH-UHFFFAOYSA-N
XLogP2.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425854
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 75484648
3-(4-fluorophenoxy)propyl 3,5-diacetamidobenzoate
CID 31431476
2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate
CID 71969412
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylpyrazole-4-carboxamide
CID 111110961
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 45351914
3-(4-fluorophenoxy)propyl 1H-pyrazole-5-carboxylate
CID 46459521
3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
CID 7418041
2-(4-fluorophenoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037064

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate (CID 55425736) is 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCCCOc2ccc(F)cc2)cn1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate?
The InChIKey is CNUDCVWSLBXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-17-10-11(9-16-17)14(18)20-8-2-7-19-13-5-3-12(15)4-6-13/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate?
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55425736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).