prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate

C7H7N3O4 — CID 67199492

IUPACprop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate
SMILESC=CCOC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-2-3-14-7(11)6-5(10(12)13)4-8-9-6/h2,4H,1,3H2,(H,8,9)
InChIKeyVNMBNDRQYKIRIM-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.66
Rot. Bonds4

About prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate

prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate (PubChem CID 67199492) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate
PubChem CID67199492
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Nameprop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate
SMILESC=CCOC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-2-3-14-7(11)6-5(10(12)13)4-8-9-6/h2,4H,1,3H2,(H,8,9)
InChIKeyVNMBNDRQYKIRIM-UHFFFAOYSA-N
XLogP0.66
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate (CID 67199492) is prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate is C=CCOC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate?
The InChIKey is VNMBNDRQYKIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c1-2-3-14-7(11)6-5(10(12)13)4-8-9-6/h2,4H,1,3H2,(H,8,9).
What are the key properties of prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate?
prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate has a molecular weight of 197.15 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 67199492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).