ethyl 5-amino-1-benzylpyrazole-4-carboxylate

C13H15N3O2 — CID 785810

IUPACethyl 5-amino-1-benzylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2)c1N
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
InChIKeySDKPSMKNXBQGQU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.69
Rot. Bonds4

About ethyl 5-amino-1-benzylpyrazole-4-carboxylate

ethyl 5-amino-1-benzylpyrazole-4-carboxylate (PubChem CID 785810) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 5-amino-1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzylpyrazole-4-carboxylate
PubChem CID785810
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 5-amino-1-benzylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2)c1N
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
InChIKeySDKPSMKNXBQGQU-UHFFFAOYSA-N
XLogP1.69
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
CID 68710134
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
CID 23655881

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzylpyrazole-4-carboxylate (CID 785810) is ethyl 5-amino-1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzylpyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
The InChIKey is SDKPSMKNXBQGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3.
What are the key properties of ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
ethyl 5-amino-1-benzylpyrazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 785810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).