ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate

C12H12FN3O2 — CID 688689

IUPACethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
InChIKeyRPPPCKSHIYWAPW-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.77
Rot. Bonds3

About ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 688689) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID688689
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
InChIKeyRPPPCKSHIYWAPW-UHFFFAOYSA-N
XLogP1.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate (CID 688689) is ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is RPPPCKSHIYWAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 688689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).