[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate

C12H11N3O4 — CID 174686649

IUPAC[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate
SMILESO=COC(Cc1[nH]ncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H11N3O4/c16-8-19-12(9-4-2-1-3-5-9)6-10-11(15(17)18)7-13-14-10/h1-5,7-8,12H,6H2,(H,13,14)
InChIKeyHMTWWTVELVZDDD-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.77
Rot. Bonds6

About [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate

[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate (PubChem CID 174686649) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate.

Molecular Properties

Compound Name[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate
PubChem CID174686649
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate
SMILESO=COC(Cc1[nH]ncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H11N3O4/c16-8-19-12(9-4-2-1-3-5-9)6-10-11(15(17)18)7-13-14-10/h1-5,7-8,12H,6H2,(H,13,14)
InChIKeyHMTWWTVELVZDDD-UHFFFAOYSA-N
XLogP1.77
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate?
The IUPAC name of [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate (CID 174686649) is [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate.
What is the SMILES notation for [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate?
The canonical SMILES for [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate is O=COC(Cc1[nH]ncc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate?
The InChIKey is HMTWWTVELVZDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-8-19-12(9-4-2-1-3-5-9)6-10-11(15(17)18)7-13-14-10/h1-5,7-8,12H,6H2,(H,13,14).
What are the key properties of [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate?
[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate has a molecular weight of 261.24 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate is sourced from PubChem (CID 174686649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).