methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate

C7H9N3O4 — CID 2743727

IUPACmethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C7H9N3O4/c1-4-5(10(12)13)6(7(11)14-3)9(2)8-4/h1-3H3
InChIKeyIOUAFFJKVPAOLG-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.42
Rot. Bonds2

About methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate

methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate (PubChem CID 2743727) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate
PubChem CID2743727
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Namemethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C7H9N3O4/c1-4-5(10(12)13)6(7(11)14-3)9(2)8-4/h1-3H3
InChIKeyIOUAFFJKVPAOLG-UHFFFAOYSA-N
XLogP0.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
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 methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate (CID 2743727) is methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate is COC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The InChIKey is IOUAFFJKVPAOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4-5(10(12)13)6(7(11)14-3)9(2)8-4/h1-3H3.
What are the key properties of methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate has a molecular weight of 199.17 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 2743727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).