ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C9H13N3O4 — CID 707586

IUPACethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N3O4/c1-4-16-8(13)5-11-7(3)9(12(14)15)6(2)10-11/h4-5H2,1-3H3
InChIKeyXQUYPKGOLQYZRE-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.97
Rot. Bonds4

About ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 707586) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID707586
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N3O4/c1-4-16-8(13)5-11-7(3)9(12(14)15)6(2)10-11/h4-5H2,1-3H3
InChIKeyXQUYPKGOLQYZRE-UHFFFAOYSA-N
XLogP0.97
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.97
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

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetic acid
CID 722518
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoic acid
CID 2057146
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3145049
4-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 749623
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720543
Methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
CID 2077906
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 749080
4-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoyl]morpholine
CID 2983582
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 3156566
ethyl (5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetate
CID 3104805
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 707586) is ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CCOC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is XQUYPKGOLQYZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-16-8(13)5-11-7(3)9(12(14)15)6(2)10-11/h4-5H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 227.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 707586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).