methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate

C13H12FN3O3 — CID 82360400

IUPACmethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C13H12FN3O3/c1-20-11(19)6-17-13(15)10(7-18)12(16-17)8-2-4-9(14)5-3-8/h2-5,7H,6,15H2,1H3
InChIKeyWKZIFFRLFSMMBF-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate

methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate (PubChem CID 82360400) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate
PubChem CID82360400
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C13H12FN3O3/c1-20-11(19)6-17-13(15)10(7-18)12(16-17)8-2-4-9(14)5-3-8/h2-5,7H,6,15H2,1H3
InChIKeyWKZIFFRLFSMMBF-UHFFFAOYSA-N
XLogP1.26
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate (CID 82360400) is methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate is COC(=O)Cn1nc(-c2ccc(F)cc2)c(C=O)c1N.
What is the InChIKey of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
The InChIKey is WKZIFFRLFSMMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-20-11(19)6-17-13(15)10(7-18)12(16-17)8-2-4-9(14)5-3-8/h2-5,7H,6,15H2,1H3.
What are the key properties of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate has a molecular weight of 277.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate is sourced from PubChem (CID 82360400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).