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

C9H12FN3O4 — CID 81297462

IUPACethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H12FN3O4/c1-4-17-9(14)8(10)12-6(3)7(13(15)16)5(2)11-12/h8H,4H2,1-3H3
InChIKeyXBTXKXCSPBJWEL-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.44
Rot. Bonds4

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

ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate (PubChem CID 81297462) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate
PubChem CID81297462
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Nameethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H12FN3O4/c1-4-17-9(14)8(10)12-6(3)7(13(15)16)5(2)11-12/h8H,4H2,1-3H3
InChIKeyXBTXKXCSPBJWEL-UHFFFAOYSA-N
XLogP1.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate (CID 81297462) is ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate?
The InChIKey is XBTXKXCSPBJWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4/c1-4-17-9(14)8(10)12-6(3)7(13(15)16)5(2)11-12/h8H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate?
ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate has a molecular weight of 245.21 g/mol, XLogP of 1.44, 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)-2-fluoroacetate is sourced from PubChem (CID 81297462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).