1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole

C5H4F2IN3O2 — CID 146680325

IUPAC1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole
SMILESO=[N+]([O-])c1cc(I)nn1CC(F)F
InChIInChI=1S/C5H4F2IN3O2/c6-3(7)2-10-5(11(12)13)1-4(8)9-10/h1,3H,2H2
InChIKeyLALYGSTXMJASOP-UHFFFAOYSA-N
MW303.01 g/mol
LogP1.66
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole

1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole (PubChem CID 146680325) has the molecular formula C5H4F2IN3O2 and a molecular weight of 303.01 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole
PubChem CID146680325
Molecular FormulaC5H4F2IN3O2
Molecular Weight303.01 g/mol
Exact Mass302.93
IUPAC Name1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole
SMILESO=[N+]([O-])c1cc(I)nn1CC(F)F
InChIInChI=1S/C5H4F2IN3O2/c6-3(7)2-10-5(11(12)13)1-4(8)9-10/h1,3H,2H2
InChIKeyLALYGSTXMJASOP-UHFFFAOYSA-N
XLogP1.66
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.01
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 145428059
4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
CID 146451145
4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde
CID 170750246
3-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 154882182
3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole
CID 145427828
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-methyl-5-nitroindazole
CID 126814575
N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 161146532
3-(difluoromethyl)-4,6-diiodo-2-nitropyridine
CID 130100550

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole (CID 146680325) is 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole is O=[N+]([O-])c1cc(I)nn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole?
The InChIKey is LALYGSTXMJASOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2IN3O2/c6-3(7)2-10-5(11(12)13)1-4(8)9-10/h1,3H,2H2.
What are the key properties of 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole?
1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole has a molecular weight of 303.01 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole is sourced from PubChem (CID 146680325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).