ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate

C11H11N5O4 — CID 44588651

IUPACethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccncc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H11N5O4/c1-2-20-11(17)7-5-14-15(10(7)12)8-3-4-13-6-9(8)16(18)19/h3-6H,2,12H2,1H3
InChIKeyZGDGGFTYITWVKP-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.93
Rot. Bonds4

About ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate (PubChem CID 44588651) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate
PubChem CID44588651
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Nameethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccncc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H11N5O4/c1-2-20-11(17)7-5-14-15(10(7)12)8-3-4-13-6-9(8)16(18)19/h3-6H,2,12H2,1H3
InChIKeyZGDGGFTYITWVKP-UHFFFAOYSA-N
XLogP0.93
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 742041
ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2727506
ethyl 5-amino-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 24253020
US11390631, Example 425
CID 126482872
5-Amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxamide
CID 44588650
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CID 2727507
2-(4-Nitroimidazol-1-yl)ethyl 1-phenylpyrazole-4-carboxylate
CID 177647151
Ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate
CID 12888757
Ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate
CID 12888775
Ethyl 3-(4-fluoro-2-nitroanilino)-1-propan-2-ylpyrazole-4-carboxylate
CID 12888776
Ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate
CID 12888777
Ethyl 3-(5-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate
CID 12888778

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate (CID 44588651) is ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccncc2[N+](=O)[O-])c1N.
What is the InChIKey of ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate?
The InChIKey is ZGDGGFTYITWVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-2-20-11(17)7-5-14-15(10(7)12)8-3-4-13-6-9(8)16(18)19/h3-6H,2,12H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-nitro-4-pyridinyl)pyrazole-4-carboxylate is sourced from PubChem (CID 44588651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).