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

C10H15N3O4 — CID 842802

IUPACethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
SMILESCCOC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N3O4/c1-4-17-9(14)5-6-12-8(3)10(13(15)16)7(2)11-12/h4-6H2,1-3H3
InChIKeyZIYBFZRUEWANGK-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.36
Rot. Bonds5

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

ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate (PubChem CID 842802) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
PubChem CID842802
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nameethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
SMILESCCOC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N3O4/c1-4-17-9(14)5-6-12-8(3)10(13(15)16)7(2)11-12/h4-6H2,1-3H3
InChIKeyZIYBFZRUEWANGK-UHFFFAOYSA-N
XLogP1.36
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.36
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
Ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
CID 707586
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoic acid
CID 2057146
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 4137846
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoic acid
CID 3156566
methyl 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)propanoate
CID 63948693
(1Z)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-(propanoyloxy)ethanimidamide
CID 19590534
O~1~-Acetyl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-YL)ethanehydroximamide
CID 19615728
1,5-Bis(3,5-dimethyl-4-nitropyrazol-1-yl)-3-oxa-pentane
CID 129748677
Ethyl 2-(3,5-dimethyl-4-nitroso-1h-pyrazol-1-yl)acetate
CID 171904739
2-[3-(Difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
CID 6985298
2-[5-Methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 7020513

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate (CID 842802) is ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate is CCOC(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
The InChIKey is ZIYBFZRUEWANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-4-17-9(14)5-6-12-8(3)10(13(15)16)7(2)11-12/h4-6H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate has a molecular weight of 241.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 842802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).