diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate

C14H18F3N3O6 — CID 155104914

IUPACdiethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C14H18F3N3O6/c1-4-25-12(21)10(13(22)26-5-2)9(7-20(23)24)8-6-18-19(3)11(8)14(15,16)17/h6,9-10H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyQIZJNYHZYMBUDT-SECBINFHSA-N
MW381.31 g/mol
LogP1.54
Rot. Bonds8

About diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate

diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate (PubChem CID 155104914) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate
PubChem CID155104914
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC Namediethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C14H18F3N3O6/c1-4-25-12(21)10(13(22)26-5-2)9(7-20(23)24)8-6-18-19(3)11(8)14(15,16)17/h6,9-10H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyQIZJNYHZYMBUDT-SECBINFHSA-N
XLogP1.54
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate (CID 155104914) is diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.
What is the InChIKey of diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate?
The InChIKey is QIZJNYHZYMBUDT-SECBINFHSA-N. The full InChI is InChI=1S/C14H18F3N3O6/c1-4-25-12(21)10(13(22)26-5-2)9(7-20(23)24)8-6-18-19(3)11(8)14(15,16)17/h6,9-10H,4-5,7H2,1-3H3/t9-/m1/s1.
What are the key properties of diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate?
diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate has a molecular weight of 381.31 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate is sourced from PubChem (CID 155104914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).