5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione

C12H11N3O4 — CID 15351127

IUPAC5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione
SMILESCC(C)N1N=C(c2cccc([N+](=O)[O-])c2)C(=O)C1=O
InChIInChI=1S/C12H11N3O4/c1-7(2)14-12(17)11(16)10(13-14)8-4-3-5-9(6-8)15(18)19/h3-7H,1-2H3
InChIKeyFDNWFORKMOSDMC-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.12
Rot. Bonds3

About 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione

5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione (PubChem CID 15351127) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione
PubChem CID15351127
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione
SMILESCC(C)N1N=C(c2cccc([N+](=O)[O-])c2)C(=O)C1=O
InChIInChI=1S/C12H11N3O4/c1-7(2)14-12(17)11(16)10(13-14)8-4-3-5-9(6-8)15(18)19/h3-7H,1-2H3
InChIKeyFDNWFORKMOSDMC-UHFFFAOYSA-N
XLogP1.12
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione?
The IUPAC name of 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione (CID 15351127) is 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione.
What is the SMILES notation for 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione?
The canonical SMILES for 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione is CC(C)N1N=C(c2cccc([N+](=O)[O-])c2)C(=O)C1=O.
What is the InChIKey of 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione?
The InChIKey is FDNWFORKMOSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7(2)14-12(17)11(16)10(13-14)8-4-3-5-9(6-8)15(18)19/h3-7H,1-2H3.
What are the key properties of 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione?
5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione has a molecular weight of 261.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-2-propan-2-ylpyrazole-3,4-dione is sourced from PubChem (CID 15351127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).