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

C14H14FN3O3 — CID 82360401

IUPACmethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-8(14(20)21-2)18-13(16)11(7-19)12(17-18)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3
InChIKeyMCIFUXCBDCVKLD-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.82
Rot. Bonds4

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

methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate (PubChem CID 82360401) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate
PubChem CID82360401
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Namemethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-8(14(20)21-2)18-13(16)11(7-19)12(17-18)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3
InChIKeyMCIFUXCBDCVKLD-UHFFFAOYSA-N
XLogP1.82
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.82
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]propanoate?
The IUPAC name of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate (CID 82360401) is methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate is COC(=O)C(C)n1nc(-c2ccc(F)cc2)c(C=O)c1N.
What is the InChIKey of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate?
The InChIKey is MCIFUXCBDCVKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8(14(20)21-2)18-13(16)11(7-19)12(17-18)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3.
What are the key properties of methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate?
methyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoate has a molecular weight of 291.28 g/mol, XLogP of 1.82, 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]propanoate is sourced from PubChem (CID 82360401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).