5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one

C13H15N3O3 — CID 43121518

IUPAC5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)11-8-12(17)15(14-11)9-5-4-6-10(7-9)16(18)19/h4-7H,8H2,1-3H3
InChIKeyIHMUYFJPWMWRTN-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.73
Rot. Bonds2

About 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one

5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 43121518) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
PubChem CID43121518
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)11-8-12(17)15(14-11)9-5-4-6-10(7-9)16(18)19/h4-7H,8H2,1-3H3
InChIKeyIHMUYFJPWMWRTN-UHFFFAOYSA-N
XLogP2.73
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one (CID 43121518) is 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is IHMUYFJPWMWRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,3)11-8-12(17)15(14-11)9-5-4-6-10(7-9)16(18)19/h4-7H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one?
5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 261.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 43121518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).