1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine

C14H16F4N6O2 — CID 156566092

IUPAC1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine
SMILESNc1cnn(C2CC(F)(F)C2)c1.O=[N+]([O-])c1cnn(C2CC(F)(F)C2)c1
InChIInChI=1S/C7H7F2N3O2.C7H9F2N3/c8-7(9)1-5(2-7)11-4-6(3-10-11)12(13)14;8-7(9)1-6(2-7)12-4-5(10)3-11-12/h3-5H,1-2H2;3-4,6H,1-2,10H2
InChIKeyUVECTFDDLCIJLX-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.20
Rot. Bonds3

About 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine

1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine (PubChem CID 156566092) has the molecular formula C14H16F4N6O2 and a molecular weight of 376.31 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine
PubChem CID156566092
Molecular FormulaC14H16F4N6O2
Molecular Weight376.31 g/mol
Exact Mass376.13
IUPAC Name1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine
SMILESNc1cnn(C2CC(F)(F)C2)c1.O=[N+]([O-])c1cnn(C2CC(F)(F)C2)c1
InChIInChI=1S/C7H7F2N3O2.C7H9F2N3/c8-7(9)1-5(2-7)11-4-6(3-10-11)12(13)14;8-7(9)1-6(2-7)12-4-5(10)3-11-12/h3-5H,1-2H2;3-4,6H,1-2,10H2
InChIKeyUVECTFDDLCIJLX-UHFFFAOYSA-N
XLogP3.20
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine (CID 156566092) is 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine is Nc1cnn(C2CC(F)(F)C2)c1.O=[N+]([O-])c1cnn(C2CC(F)(F)C2)c1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine?
The InChIKey is UVECTFDDLCIJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O2.C7H9F2N3/c8-7(9)1-5(2-7)11-4-6(3-10-11)12(13)14;8-7(9)1-6(2-7)12-4-5(10)3-11-12/h3-5H,1-2H2;3-4,6H,1-2,10H2.
What are the key properties of 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine?
1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine has a molecular weight of 376.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine is sourced from PubChem (CID 156566092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).