1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one

C9H13N3O4 — CID 63199115

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H13N3O4/c1-6-9(12(14)15)8(11(2)10-6)4-7(13)5-16-3/h4-5H2,1-3H3
InChIKeyZJMLFGHEHITSMZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.39
Rot. Bonds5

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one (PubChem CID 63199115) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one
PubChem CID63199115
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H13N3O4/c1-6-9(12(14)15)8(11(2)10-6)4-7(13)5-16-3/h4-5H2,1-3H3
InChIKeyZJMLFGHEHITSMZ-UHFFFAOYSA-N
XLogP0.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one
CID 66019100
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
methyl 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957493
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
CID 153408781
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one (CID 63199115) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one is COCC(=O)Cc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one?
The InChIKey is ZJMLFGHEHITSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6-9(12(14)15)8(11(2)10-6)4-7(13)5-16-3/h4-5H2,1-3H3.
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one has a molecular weight of 227.22 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one is sourced from PubChem (CID 63199115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).