N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine

C5H6F2N4O2 — CID 126998328

IUPACN-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine
SMILESO=[N+]([O-])c1[nH]ncc1NCC(F)F
InChIInChI=1S/C5H6F2N4O2/c6-4(7)2-8-3-1-9-10-5(3)11(12)13/h1,4,8H,2H2,(H,9,10)
InChIKeyYPTUHOICMNWDNJ-UHFFFAOYSA-N
MW192.12 g/mol
LogP0.99
Rot. Bonds4

About N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine

N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine (PubChem CID 126998328) has the molecular formula C5H6F2N4O2 and a molecular weight of 192.12 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine
PubChem CID126998328
Molecular FormulaC5H6F2N4O2
Molecular Weight192.12 g/mol
Exact Mass192.05
IUPAC NameN-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine
SMILESO=[N+]([O-])c1[nH]ncc1NCC(F)F
InChIInChI=1S/C5H6F2N4O2/c6-4(7)2-8-3-1-9-10-5(3)11(12)13/h1,4,8H,2H2,(H,9,10)
InChIKeyYPTUHOICMNWDNJ-UHFFFAOYSA-N
XLogP0.99
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine?
The IUPAC name of N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine (CID 126998328) is N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine is O=[N+]([O-])c1[nH]ncc1NCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine?
The InChIKey is YPTUHOICMNWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O2/c6-4(7)2-8-3-1-9-10-5(3)11(12)13/h1,4,8H,2H2,(H,9,10).
What are the key properties of N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine?
N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine has a molecular weight of 192.12 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-nitro-1H-pyrazol-4-amine is sourced from PubChem (CID 126998328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).