(4-nitro-1-phenylpyrazol-3-yl) formate

C10H7N3O4 — CID 135209243

IUPAC(4-nitro-1-phenylpyrazol-3-yl) formate
SMILESO=COc1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O4/c14-7-17-10-9(13(15)16)6-12(11-10)8-4-2-1-3-5-8/h1-7H
InChIKeyJXMNXDMWGYOKSR-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.32
Rot. Bonds4

About (4-nitro-1-phenylpyrazol-3-yl) formate

(4-nitro-1-phenylpyrazol-3-yl) formate (PubChem CID 135209243) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is (4-nitro-1-phenylpyrazol-3-yl) formate.

Molecular Properties

Compound Name(4-nitro-1-phenylpyrazol-3-yl) formate
PubChem CID135209243
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name(4-nitro-1-phenylpyrazol-3-yl) formate
SMILESO=COc1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O4/c14-7-17-10-9(13(15)16)6-12(11-10)8-4-2-1-3-5-8/h1-7H
InChIKeyJXMNXDMWGYOKSR-UHFFFAOYSA-N
XLogP1.32
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-nitro-1-phenylpyrazol-3-yl) formate?
The IUPAC name of (4-nitro-1-phenylpyrazol-3-yl) formate (CID 135209243) is (4-nitro-1-phenylpyrazol-3-yl) formate.
What is the SMILES notation for (4-nitro-1-phenylpyrazol-3-yl) formate?
The canonical SMILES for (4-nitro-1-phenylpyrazol-3-yl) formate is O=COc1nn(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-nitro-1-phenylpyrazol-3-yl) formate?
The InChIKey is JXMNXDMWGYOKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c14-7-17-10-9(13(15)16)6-12(11-10)8-4-2-1-3-5-8/h1-7H.
What are the key properties of (4-nitro-1-phenylpyrazol-3-yl) formate?
(4-nitro-1-phenylpyrazol-3-yl) formate has a molecular weight of 233.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1-phenylpyrazol-3-yl) formate is sourced from PubChem (CID 135209243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).