(4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate

C14H15FN2O3 — CID 91662730

IUPAC(4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate
SMILESCC(C)Oc1cc(F)ccc1OC(=O)c1cnn(C)c1
InChIInChI=1S/C14H15FN2O3/c1-9(2)19-13-6-11(15)4-5-12(13)20-14(18)10-7-16-17(3)8-10/h4-9H,1-3H3
InChIKeyFTKRNXFGONJLGF-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.57
Rot. Bonds4

About (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate

(4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate (PubChem CID 91662730) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate
PubChem CID91662730
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name(4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate
SMILESCC(C)Oc1cc(F)ccc1OC(=O)c1cnn(C)c1
InChIInChI=1S/C14H15FN2O3/c1-9(2)19-13-6-11(15)4-5-12(13)20-14(18)10-7-16-17(3)8-10/h4-9H,1-3H3
InChIKeyFTKRNXFGONJLGF-UHFFFAOYSA-N
XLogP2.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate?
The IUPAC name of (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate (CID 91662730) is (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate is CC(C)Oc1cc(F)ccc1OC(=O)c1cnn(C)c1.
What is the InChIKey of (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate?
The InChIKey is FTKRNXFGONJLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-9(2)19-13-6-11(15)4-5-12(13)20-14(18)10-7-16-17(3)8-10/h4-9H,1-3H3.
What are the key properties of (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate?
(4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-propan-2-yloxyphenyl) 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 91662730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).