N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine

C3HF2N5O4 — CID 87391679

IUPACN,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine
SMILESO=[N+]([O-])c1[nH]nc(N(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C3HF2N5O4/c4-8(5)2-1(9(11)12)3(7-6-2)10(13)14/h(H,6,7)
InChIKeyBEGIHXRNDMXESM-UHFFFAOYSA-N
MW209.07 g/mol
LogP0.80
Rot. Bonds3

About N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine

N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine (PubChem CID 87391679) has the molecular formula C3HF2N5O4 and a molecular weight of 209.07 g/mol. Its IUPAC name is N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine
PubChem CID87391679
Molecular FormulaC3HF2N5O4
Molecular Weight209.07 g/mol
Exact Mass209.00
IUPAC NameN,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine
SMILESO=[N+]([O-])c1[nH]nc(N(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C3HF2N5O4/c4-8(5)2-1(9(11)12)3(7-6-2)10(13)14/h(H,6,7)
InChIKeyBEGIHXRNDMXESM-UHFFFAOYSA-N
XLogP0.80
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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 N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine?
The IUPAC name of N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine (CID 87391679) is N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine.
What is the SMILES notation for N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine?
The canonical SMILES for N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine is O=[N+]([O-])c1[nH]nc(N(F)F)c1[N+](=O)[O-].
What is the InChIKey of N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine?
The InChIKey is BEGIHXRNDMXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF2N5O4/c4-8(5)2-1(9(11)12)3(7-6-2)10(13)14/h(H,6,7).
What are the key properties of N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine?
N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine has a molecular weight of 209.07 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-difluoro-4,5-dinitro-1H-pyrazol-3-amine is sourced from PubChem (CID 87391679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).