ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate

C8H11N3O4 — CID 842591

IUPACethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C8H11N3O4/c1-4-15-8(12)7-6(11(13)14)5(2)9-10(7)3/h4H2,1-3H3
InChIKeyVDHKTDCTKTZYQI-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.81
Rot. Bonds3

About ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate

ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate (PubChem CID 842591) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate
PubChem CID842591
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Nameethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C8H11N3O4/c1-4-15-8(12)7-6(11(13)14)5(2)9-10(7)3/h4H2,1-3H3
InChIKeyVDHKTDCTKTZYQI-UHFFFAOYSA-N
XLogP0.81
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.81
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

1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 1229771
1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 1229760
1-Ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 10465354
methyl 4-amino-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 15836223
methyl 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 20715109
methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
CID 2754500
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 2-methyl-4-nitro-5-propylpyrazole-3-carboxylate
CID 1381944
3-Methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
CID 22281648
2-[2-(2,2-Difluoroethoxy)ethyl]-5-methoxycarbonyl-4-nitropyrazole-3-carboxylic acid
CID 57799178
5-Methoxycarbonyl-4-nitro-2-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylic acid
CID 57799190

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate (CID 842591) is ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate is CCOC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
The InChIKey is VDHKTDCTKTZYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4-15-8(12)7-6(11(13)14)5(2)9-10(7)3/h4H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate?
ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate has a molecular weight of 213.19 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 842591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).