5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole

C11H7N3O2 — CID 24976006

IUPAC5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole
SMILESC#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C11H7N3O2/c1-2-9-7-11(13-12-9)8-3-5-10(6-4-8)14(15)16/h1,3-7H,(H,12,13)
InChIKeyIYZQJJVKUQHFNR-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.97
Rot. Bonds2

About 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole

5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole (PubChem CID 24976006) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole
PubChem CID24976006
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole
SMILESC#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C11H7N3O2/c1-2-9-7-11(13-12-9)8-3-5-10(6-4-8)14(15)16/h1,3-7H,(H,12,13)
InChIKeyIYZQJJVKUQHFNR-UHFFFAOYSA-N
XLogP1.97
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole?
The IUPAC name of 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole (CID 24976006) is 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole is C#Cc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole?
The InChIKey is IYZQJJVKUQHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c1-2-9-7-11(13-12-9)8-3-5-10(6-4-8)14(15)16/h1,3-7H,(H,12,13).
What are the key properties of 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole?
5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole has a molecular weight of 213.20 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 24976006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).