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

C15H17N3O4 — CID 975290

IUPACethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)10-5-7-11(8-6-10)18-13(16)12(9-17-18)15(20)22-4-2/h5-9H,3-4,16H2,1-2H3
InChIKeyLOAVLVYGYCOWPU-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.81
Rot. Bonds5

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

ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate (PubChem CID 975290) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate
PubChem CID975290
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)10-5-7-11(8-6-10)18-13(16)12(9-17-18)15(20)22-4-2/h5-9H,3-4,16H2,1-2H3
InChIKeyLOAVLVYGYCOWPU-UHFFFAOYSA-N
XLogP1.81
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate (CID 975290) is ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1.
What is the InChIKey of ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate?
The InChIKey is LOAVLVYGYCOWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-14(19)10-5-7-11(8-6-10)18-13(16)12(9-17-18)15(20)22-4-2/h5-9H,3-4,16H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 975290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).