(4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate

C14H15F4N3O4 — CID 69180971

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate
SMILESCC(CCOC(=O)c1c([N+](=O)[O-])cnn1CCC(C)=C(F)F)=C(F)F
InChIInChI=1S/C14H15F4N3O4/c1-8(12(15)16)3-5-20-11(10(7-19-20)21(23)24)14(22)25-6-4-9(2)13(17)18/h7H,3-6H2,1-2H3
InChIKeyALNYPCVVJSGHMU-UHFFFAOYSA-N
MW365.28 g/mol
LogP4.07
Rot. Bonds8

About (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate (PubChem CID 69180971) has the molecular formula C14H15F4N3O4 and a molecular weight of 365.28 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate
PubChem CID69180971
Molecular FormulaC14H15F4N3O4
Molecular Weight365.28 g/mol
Exact Mass365.10
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate
SMILESCC(CCOC(=O)c1c([N+](=O)[O-])cnn1CCC(C)=C(F)F)=C(F)F
InChIInChI=1S/C14H15F4N3O4/c1-8(12(15)16)3-5-20-11(10(7-19-20)21(23)24)14(22)25-6-4-9(2)13(17)18/h7H,3-6H2,1-2H3
InChIKeyALNYPCVVJSGHMU-UHFFFAOYSA-N
XLogP4.07
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 54.07
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 (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate (CID 69180971) is (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate is CC(CCOC(=O)c1c([N+](=O)[O-])cnn1CCC(C)=C(F)F)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate?
The InChIKey is ALNYPCVVJSGHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O4/c1-8(12(15)16)3-5-20-11(10(7-19-20)21(23)24)14(22)25-6-4-9(2)13(17)18/h7H,3-6H2,1-2H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate has a molecular weight of 365.28 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 69180971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).