4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid

C10H13N5O5 — CID 89456562

IUPAC4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid
SMILESCn1ncc([N+](=O)[O-])c1N1CCN(C(=O)O)CCC1=O
InChIInChI=1S/C10H13N5O5/c1-12-9(7(6-11-12)15(19)20)14-5-4-13(10(17)18)3-2-8(14)16/h6H,2-5H2,1H3,(H,17,18)
InChIKeyADKNVNSGGOBXEP-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.05
Rot. Bonds2

About 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid

4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid (PubChem CID 89456562) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid
PubChem CID89456562
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid
SMILESCn1ncc([N+](=O)[O-])c1N1CCN(C(=O)O)CCC1=O
InChIInChI=1S/C10H13N5O5/c1-12-9(7(6-11-12)15(19)20)14-5-4-13(10(17)18)3-2-8(14)16/h6H,2-5H2,1H3,(H,17,18)
InChIKeyADKNVNSGGOBXEP-UHFFFAOYSA-N
XLogP0.05
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid (CID 89456562) is 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid is Cn1ncc([N+](=O)[O-])c1N1CCN(C(=O)O)CCC1=O.
What is the InChIKey of 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid?
The InChIKey is ADKNVNSGGOBXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5/c1-12-9(7(6-11-12)15(19)20)14-5-4-13(10(17)18)3-2-8(14)16/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid?
4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 89456562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).