ethyl 5-amino-1-benzoylpyrazole-4-carboxylate

C13H13N3O3 — CID 801218

IUPACethyl 5-amino-1-benzoylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)10-8-15-16(11(10)14)12(17)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKeyZAQAZPZIVUVMRV-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.33
Rot. Bonds3

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

ethyl 5-amino-1-benzoylpyrazole-4-carboxylate (PubChem CID 801218) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is ethyl 5-amino-1-benzoylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzoylpyrazole-4-carboxylate
PubChem CID801218
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Nameethyl 5-amino-1-benzoylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)10-8-15-16(11(10)14)12(17)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKeyZAQAZPZIVUVMRV-UHFFFAOYSA-N
XLogP1.33
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-oxo-1H,5H-pyrazolo(1,5-a)quinazoline-3-carboxylate
CID 135407994
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 44574689
Ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 2807863
ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate
CID 937102
ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 785810
ethyl 5-[(2-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 872379
methyl 5-amino-1-(2-bromobenzoyl)-1H-pyrazole-4-carboxylate
CID 3449798
Ethyl 5-(benzylcarbamoylamino)-1-methylpyrazole-4-carboxylate
CID 44574654
ethyl 5-amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate
CID 934047
Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester
CID 3064533

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzoylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzoylpyrazole-4-carboxylate (CID 801218) is ethyl 5-amino-1-benzoylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzoylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzoylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-benzoylpyrazole-4-carboxylate?
The InChIKey is ZAQAZPZIVUVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-19-13(18)10-8-15-16(11(10)14)12(17)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-benzoylpyrazole-4-carboxylate?
ethyl 5-amino-1-benzoylpyrazole-4-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzoylpyrazole-4-carboxylate is sourced from PubChem (CID 801218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).