1-methyl-3,4-dinitropyrazole-5-carboxylate

C5H3N4O6- — CID 7174623

IUPAC1-methyl-3,4-dinitropyrazole-5-carboxylate
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C5H4N4O6/c1-7-3(5(10)11)2(8(12)13)4(6-7)9(14)15/h1H3,(H,10,11)/p-1
InChIKeyRCTJRSZLWUQNQS-UHFFFAOYSA-M
MW215.10 g/mol
LogP-1.40
Rot. Bonds3

About 1-methyl-3,4-dinitropyrazole-5-carboxylate

1-methyl-3,4-dinitropyrazole-5-carboxylate (PubChem CID 7174623) has the molecular formula C5H3N4O6- and a molecular weight of 215.10 g/mol. Its IUPAC name is 1-methyl-3,4-dinitropyrazole-5-carboxylate.

Molecular Properties

Compound Name1-methyl-3,4-dinitropyrazole-5-carboxylate
PubChem CID7174623
Molecular FormulaC5H3N4O6-
Molecular Weight215.10 g/mol
Exact Mass215.01
IUPAC Name1-methyl-3,4-dinitropyrazole-5-carboxylate
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C5H4N4O6/c1-7-3(5(10)11)2(8(12)13)4(6-7)9(14)15/h1H3,(H,10,11)/p-1
InChIKeyRCTJRSZLWUQNQS-UHFFFAOYSA-M
XLogP-1.40
TPSA144.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.10
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dinitropyrazole-5-carboxylate?
The IUPAC name of 1-methyl-3,4-dinitropyrazole-5-carboxylate (CID 7174623) is 1-methyl-3,4-dinitropyrazole-5-carboxylate.
What is the SMILES notation for 1-methyl-3,4-dinitropyrazole-5-carboxylate?
The canonical SMILES for 1-methyl-3,4-dinitropyrazole-5-carboxylate is Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)[O-].
What is the InChIKey of 1-methyl-3,4-dinitropyrazole-5-carboxylate?
The InChIKey is RCTJRSZLWUQNQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4O6/c1-7-3(5(10)11)2(8(12)13)4(6-7)9(14)15/h1H3,(H,10,11)/p-1.
What are the key properties of 1-methyl-3,4-dinitropyrazole-5-carboxylate?
1-methyl-3,4-dinitropyrazole-5-carboxylate has a molecular weight of 215.10 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dinitropyrazole-5-carboxylate is sourced from PubChem (CID 7174623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).