5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

C10H9N3O3 — CID 721996

IUPAC5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-6,11H,1H3
InChIKeyRPUNZAYBJWRPCQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.38
Rot. Bonds2

About 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 721996) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID721996
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-6,11H,1H3
InChIKeyRPUNZAYBJWRPCQ-UHFFFAOYSA-N
XLogP1.38
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 721996) is 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is RPUNZAYBJWRPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-6,11H,1H3.
What are the key properties of 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 219.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 721996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).