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

C12H12N4O4 — CID 2727506

IUPACethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C12H12N4O4/c1-2-20-12(17)10-7-14-15(11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3
InChIKeyIQYXMFOQGPEJHU-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.54
Rot. Bonds4

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

ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 2727506) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID2727506
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C12H12N4O4/c1-2-20-12(17)10-7-14-15(11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3
InChIKeyIQYXMFOQGPEJHU-UHFFFAOYSA-N
XLogP1.54
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 746814
ethyl 5-amino-1-(3,5-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 2111481
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
Ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 757292
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
5-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 2727512
ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
CID 13802152
6-Methyl-1-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 274160
Ethyl 5-amino-1-(4-sulfamoylphenyl)-1H-pyrazole-4-carboxylate
CID 12517949
Ethyl 1-phenyl-5-(phenylcarbamoylamino)pyrazole-4-carboxylate
CID 2815917

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 2727506) is ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is IQYXMFOQGPEJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-2-20-12(17)10-7-14-15(11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2,13H2,1H3.
What are the key properties of ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.54, 4 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-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2727506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).