ethyl 5-nitro-1H-pyrazole-3-carboxylate

C6H7N3O4 — CID 86222906

IUPACethyl 5-nitro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C6H7N3O4/c1-2-13-6(10)4-3-5(8-7-4)9(11)12/h3H,2H2,1H3,(H,7,8)
InChIKeySNZZJCBTYCCHNG-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.49
Rot. Bonds3

About ethyl 5-nitro-1H-pyrazole-3-carboxylate

ethyl 5-nitro-1H-pyrazole-3-carboxylate (PubChem CID 86222906) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is ethyl 5-nitro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-1H-pyrazole-3-carboxylate
PubChem CID86222906
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Nameethyl 5-nitro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C6H7N3O4/c1-2-13-6(10)4-3-5(8-7-4)9(11)12/h3H,2H2,1H3,(H,7,8)
InChIKeySNZZJCBTYCCHNG-UHFFFAOYSA-N
XLogP0.49
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 5-nitro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-nitro-1H-pyrazole-3-carboxylate (CID 86222906) is ethyl 5-nitro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of ethyl 5-nitro-1H-pyrazole-3-carboxylate?
The InChIKey is SNZZJCBTYCCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-2-13-6(10)4-3-5(8-7-4)9(11)12/h3H,2H2,1H3,(H,7,8).
What are the key properties of ethyl 5-nitro-1H-pyrazole-3-carboxylate?
ethyl 5-nitro-1H-pyrazole-3-carboxylate has a molecular weight of 185.14 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 86222906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).