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

C5H5N3O4 — CID 135452337

IUPACmethyl 5-nitro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C5H5N3O4/c1-12-5(9)3-2-4(7-6-3)8(10)11/h2H,1H3,(H,6,7)
InChIKeyOTINMTPELZSAPX-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.10
Rot. Bonds2

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

methyl 5-nitro-1H-pyrazole-3-carboxylate (PubChem CID 135452337) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is methyl 5-nitro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-1H-pyrazole-3-carboxylate
PubChem CID135452337
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Namemethyl 5-nitro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C5H5N3O4/c1-12-5(9)3-2-4(7-6-3)8(10)11/h2H,1H3,(H,6,7)
InChIKeyOTINMTPELZSAPX-UHFFFAOYSA-N
XLogP0.10
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.10
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 methyl 5-nitro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-nitro-1H-pyrazole-3-carboxylate (CID 135452337) is methyl 5-nitro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-nitro-1H-pyrazole-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of methyl 5-nitro-1H-pyrazole-3-carboxylate?
The InChIKey is OTINMTPELZSAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-12-5(9)3-2-4(7-6-3)8(10)11/h2H,1H3,(H,6,7).
What are the key properties of methyl 5-nitro-1H-pyrazole-3-carboxylate?
methyl 5-nitro-1H-pyrazole-3-carboxylate has a molecular weight of 171.11 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 135452337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).