2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one

C13H13N3O4 — CID 13020343

IUPAC2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one
SMILESCc1ccc([N+](=O)[O-])c(C(=O)c2c(C)[nH]n(C)c2=O)c1
InChIInChI=1S/C13H13N3O4/c1-7-4-5-10(16(19)20)9(6-7)12(17)11-8(2)14-15(3)13(11)18/h4-6,14H,1-3H3
InChIKeyAHIMDDICTGUZLK-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.47
Rot. Bonds3

About 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one

2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one (PubChem CID 13020343) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one
PubChem CID13020343
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one
SMILESCc1ccc([N+](=O)[O-])c(C(=O)c2c(C)[nH]n(C)c2=O)c1
InChIInChI=1S/C13H13N3O4/c1-7-4-5-10(16(19)20)9(6-7)12(17)11-8(2)14-15(3)13(11)18/h4-6,14H,1-3H3
InChIKeyAHIMDDICTGUZLK-UHFFFAOYSA-N
XLogP1.47
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.47
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

2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
CID 54505111
1-(5-methyl-2-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 65462224
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
2-(2-oxo-1-pyridinyl)ethyl 5-methyl-2-nitrobenzoate
CID 71988169
2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one
CID 54182432
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 80661927
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide
CID 65460445
2-[methyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65461207
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one (CID 13020343) is 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one is Cc1ccc([N+](=O)[O-])c(C(=O)c2c(C)[nH]n(C)c2=O)c1.
What is the InChIKey of 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one?
The InChIKey is AHIMDDICTGUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-4-5-10(16(19)20)9(6-7)12(17)11-8(2)14-15(3)13(11)18/h4-6,14H,1-3H3.
What are the key properties of 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one has a molecular weight of 275.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(5-methyl-2-nitrobenzoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 13020343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).