1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide

C9H9N5O4 — CID 844589

IUPAC1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide
SMILESCc1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)no1
InChIInChI=1S/C9H9N5O4/c1-5-3-7(12-18-5)11-9(15)8-6(14(16)17)4-10-13(8)2/h3-4H,1-2H3,(H,11,12,15)
InChIKeyHWTOQRBVSYTBON-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.88
Rot. Bonds3

About 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide

1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide (PubChem CID 844589) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide
PubChem CID844589
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Name1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide
SMILESCc1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)no1
InChIInChI=1S/C9H9N5O4/c1-5-3-7(12-18-5)11-9(15)8-6(14(16)17)4-10-13(8)2/h3-4H,1-2H3,(H,11,12,15)
InChIKeyHWTOQRBVSYTBON-UHFFFAOYSA-N
XLogP0.88
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide (CID 844589) is 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide is Cc1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)no1.
What is the InChIKey of 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide?
The InChIKey is HWTOQRBVSYTBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c1-5-3-7(12-18-5)11-9(15)8-6(14(16)17)4-10-13(8)2/h3-4H,1-2H3,(H,11,12,15).
What are the key properties of 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide?
1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide has a molecular weight of 251.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 844589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).