N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide

C9H8F3N5O4 — CID 70518605

IUPACN-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(c2n[nH]c(C(F)(F)F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C9H8F3N5O4/c1-3(18)13-4-2-16(8(4)19)7-5(17(20)21)6(14-15-7)9(10,11)12/h4H,2H2,1H3,(H,13,18)(H,14,15)
InChIKeyVXUUYQHPFHCLAG-UHFFFAOYSA-N
MW307.19 g/mol
LogP0.19
Rot. Bonds3

About N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide

N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide (PubChem CID 70518605) has the molecular formula C9H8F3N5O4 and a molecular weight of 307.19 g/mol. Its IUPAC name is N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide
PubChem CID70518605
Molecular FormulaC9H8F3N5O4
Molecular Weight307.19 g/mol
Exact Mass307.05
IUPAC NameN-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(c2n[nH]c(C(F)(F)F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C9H8F3N5O4/c1-3(18)13-4-2-16(8(4)19)7-5(17(20)21)6(14-15-7)9(10,11)12/h4H,2H2,1H3,(H,13,18)(H,14,15)
InChIKeyVXUUYQHPFHCLAG-UHFFFAOYSA-N
XLogP0.19
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide?
The IUPAC name of N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide (CID 70518605) is N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide is CC(=O)NC1CN(c2n[nH]c(C(F)(F)F)c2[N+](=O)[O-])C1=O.
What is the InChIKey of N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide?
The InChIKey is VXUUYQHPFHCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O4/c1-3(18)13-4-2-16(8(4)19)7-5(17(20)21)6(14-15-7)9(10,11)12/h4H,2H2,1H3,(H,13,18)(H,14,15).
What are the key properties of N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide?
N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide has a molecular weight of 307.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]acetamide is sourced from PubChem (CID 70518605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).