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

C14H14FN3O3 — CID 82360405

IUPACethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-2-21-12(20)7-18-14(16)11(8-19)13(17-18)9-3-5-10(15)6-4-9/h3-6,8H,2,7,16H2,1H3
InChIKeyVMDGXHKOFHOPAK-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.65
Rot. Bonds5

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

ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate (PubChem CID 82360405) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate
PubChem CID82360405
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Nameethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-2-21-12(20)7-18-14(16)11(8-19)13(17-18)9-3-5-10(15)6-4-9/h3-6,8H,2,7,16H2,1H3
InChIKeyVMDGXHKOFHOPAK-UHFFFAOYSA-N
XLogP1.65
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.65
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 ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate (CID 82360405) is ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(F)cc2)c(C=O)c1N.
What is the InChIKey of ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
The InChIKey is VMDGXHKOFHOPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-2-21-12(20)7-18-14(16)11(8-19)13(17-18)9-3-5-10(15)6-4-9/h3-6,8H,2,7,16H2,1H3.
What are the key properties of ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate?
ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate has a molecular weight of 291.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetate is sourced from PubChem (CID 82360405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).