2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one

C12H13N3O3 — CID 66021476

IUPAC2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H13N3O3/c1-8(2)11-7-12(16)14(13-11)9-4-3-5-10(6-9)15(17)18/h3-8,13H,1-2H3
InChIKeySEXYPGGKXPAJPF-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.20
Rot. Bonds3

About 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one

2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66021476) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID66021476
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H13N3O3/c1-8(2)11-7-12(16)14(13-11)9-4-3-5-10(6-9)15(17)18/h3-8,13H,1-2H3
InChIKeySEXYPGGKXPAJPF-UHFFFAOYSA-N
XLogP2.20
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.20
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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Related Compounds

5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione
CID 62409459
5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
CID 134100301
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63743247
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
5-methyl-3-(3-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80541001
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one (CID 66021476) is 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one is CC(C)c1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is SEXYPGGKXPAJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(2)11-7-12(16)14(13-11)9-4-3-5-10(6-9)15(17)18/h3-8,13H,1-2H3.
What are the key properties of 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one?
2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 247.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66021476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).