1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide

C8H7N7O3 — CID 114045473

IUPAC1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nc(N)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C8H7N7O3/c9-6(16)4-1-12-14(3-4)7-5(15(17)18)2-11-8(10)13-7/h1-3H,(H2,9,16)(H2,10,11,13)
InChIKeyCLENWRFYOFFZMS-UHFFFAOYSA-N
MW249.19 g/mol
LogP-0.75
Rot. Bonds3

About 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide

1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide (PubChem CID 114045473) has the molecular formula C8H7N7O3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide
PubChem CID114045473
Molecular FormulaC8H7N7O3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nc(N)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C8H7N7O3/c9-6(16)4-1-12-14(3-4)7-5(15(17)18)2-11-8(10)13-7/h1-3H,(H2,9,16)(H2,10,11,13)
InChIKeyCLENWRFYOFFZMS-UHFFFAOYSA-N
XLogP-0.75
TPSA155.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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

5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749
1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
CID 115501371
1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxamide
CID 64782731
5-amino-6-(4-carbamoylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 114408305
3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540953
1-[5-methyl-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide
CID 80868515
4-(2,6-dimethylthiomorpholin-4-yl)-5-nitropyrimidin-2-amine
CID 114044762
1-(5-fluoro-2-hydrazinylpyrimidin-4-yl)pyrazole-4-carboxamide
CID 80902996
1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide
CID 80868430
1-(6-amino-2-ethyl-5-methylpyrimidin-4-yl)pyrazole-4-carboxamide
CID 80988907
5-nitro-6-(4-phenylpyrazol-1-yl)pyridin-2-amine
CID 80841770
1-(5,6-diamino-2-pyridinyl)pyrazole-4-carboxamide
CID 79827053

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide (CID 114045473) is 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide is NC(=O)c1cnn(-c2nc(N)ncc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide?
The InChIKey is CLENWRFYOFFZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N7O3/c9-6(16)4-1-12-14(3-4)7-5(15(17)18)2-11-8(10)13-7/h1-3H,(H2,9,16)(H2,10,11,13).
What are the key properties of 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide?
1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide has a molecular weight of 249.19 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-nitropyrimidin-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 114045473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).