[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate

C11H9N3O4 — CID 91540328

IUPAC[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate
SMILESCC(=O)Oc1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c1-7(15)18-10-6-12-13-11(10)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3,(H,12,13)
InChIKeyJFDZCGMIYKSCQU-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.91
Rot. Bonds3

About [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate

[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate (PubChem CID 91540328) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate
PubChem CID91540328
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate
SMILESCC(=O)Oc1cn[nH]c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c1-7(15)18-10-6-12-13-11(10)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3,(H,12,13)
InChIKeyJFDZCGMIYKSCQU-UHFFFAOYSA-N
XLogP1.91
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.91
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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Related Compounds

4-fluoro-5-(4-nitrophenyl)-1H-pyrazole
CID 86052941
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(2-iodo-5-nitrophenyl) acetate
CID 11347338
5-methyl-4-(4-nitrophenoxy)-1H-pyrazole
CID 90298593
N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824213
N-cyclopropyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824219
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 95795239
N-[1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824160
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(4-nitrophenyl) ethaneperoxoate
CID 14923215
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate?
The IUPAC name of [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate (CID 91540328) is [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate is CC(=O)Oc1cn[nH]c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate?
The InChIKey is JFDZCGMIYKSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-7(15)18-10-6-12-13-11(10)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3,(H,12,13).
What are the key properties of [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate?
[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate has a molecular weight of 247.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate is sourced from PubChem (CID 91540328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).