1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one

C11H17N3O4 — CID 66019100

IUPAC1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one
SMILESCCCc1nn(C)c(CC(=O)COC)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-4-5-9-11(14(16)17)10(13(2)12-9)6-8(15)7-18-3/h4-7H2,1-3H3
InChIKeyITUCUAJYTPYAFG-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.04
Rot. Bonds7

About 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one

1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one (PubChem CID 66019100) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one
PubChem CID66019100
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one
SMILESCCCc1nn(C)c(CC(=O)COC)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-4-5-9-11(14(16)17)10(13(2)12-9)6-8(15)7-18-3/h4-7H2,1-3H3
InChIKeyITUCUAJYTPYAFG-UHFFFAOYSA-N
XLogP1.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.04
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'}

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Related Compounds

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one
CID 63199115
2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
CID 66014095
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
1-butyl-5-chloro-4-nitro-3-propylpyrazole
CID 66021399
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate
CID 66017343
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66017144
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 66016278
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 106277719

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one?
The IUPAC name of 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one (CID 66019100) is 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one is CCCc1nn(C)c(CC(=O)COC)c1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one?
The InChIKey is ITUCUAJYTPYAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-5-9-11(14(16)17)10(13(2)12-9)6-8(15)7-18-3/h4-7H2,1-3H3.
What are the key properties of 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one?
1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one has a molecular weight of 255.27 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one is sourced from PubChem (CID 66019100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).