N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide

C7H8F3N5O2 — CID 15121609

IUPACN-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCN(C)n1cc(N=O)c(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C7H8F3N5O2/c1-14(2)15-3-4(13-17)5(12-15)11-6(16)7(8,9)10/h3H,1-2H3,(H,11,12,16)
InChIKeyNDXMDUBDXYBFNK-UHFFFAOYSA-N
MW251.17 g/mol
LogP0.98
Rot. Bonds3

About N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide

N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 15121609) has the molecular formula C7H8F3N5O2 and a molecular weight of 251.17 g/mol. Its IUPAC name is N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID15121609
Molecular FormulaC7H8F3N5O2
Molecular Weight251.17 g/mol
Exact Mass251.06
IUPAC NameN-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCN(C)n1cc(N=O)c(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C7H8F3N5O2/c1-14(2)15-3-4(13-17)5(12-15)11-6(16)7(8,9)10/h3H,1-2H3,(H,11,12,16)
InChIKeyNDXMDUBDXYBFNK-UHFFFAOYSA-N
XLogP0.98
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide (CID 15121609) is N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide is CN(C)n1cc(N=O)c(NC(=O)C(F)(F)F)n1.
What is the InChIKey of N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NDXMDUBDXYBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5O2/c1-14(2)15-3-4(13-17)5(12-15)11-6(16)7(8,9)10/h3H,1-2H3,(H,11,12,16).
What are the key properties of N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide?
N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 251.17 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-4-nitrosopyrazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15121609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).