2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine

C7H11F2N5O2 — CID 103080368

IUPAC2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
SMILESCn1cc([N+](=O)[O-])c(NCC(F)(F)CN)n1
InChIInChI=1S/C7H11F2N5O2/c1-13-2-5(14(15)16)6(12-13)11-4-7(8,9)3-10/h2H,3-4,10H2,1H3,(H,11,12)
InChIKeyFHLXCYAODYYMJV-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.33
Rot. Bonds5

About 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine

2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine (PubChem CID 103080368) has the molecular formula C7H11F2N5O2 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
PubChem CID103080368
Molecular FormulaC7H11F2N5O2
Molecular Weight235.19 g/mol
Exact Mass235.09
IUPAC Name2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
SMILESCn1cc([N+](=O)[O-])c(NCC(F)(F)CN)n1
InChIInChI=1S/C7H11F2N5O2/c1-13-2-5(14(15)16)6(12-13)11-4-7(8,9)3-10/h2H,3-4,10H2,1H3,(H,11,12)
InChIKeyFHLXCYAODYYMJV-UHFFFAOYSA-N
XLogP0.33
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
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 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
The IUPAC name of 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine (CID 103080368) is 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine.
What is the SMILES notation for 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
The canonical SMILES for 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine is Cn1cc([N+](=O)[O-])c(NCC(F)(F)CN)n1.
What is the InChIKey of 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
The InChIKey is FHLXCYAODYYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N5O2/c1-13-2-5(14(15)16)6(12-13)11-4-7(8,9)3-10/h2H,3-4,10H2,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine has a molecular weight of 235.19 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine is sourced from PubChem (CID 103080368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).