2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C12H11F3N4O3S — CID 99784224

IUPAC2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1)c1cccs1
InChIInChI=1S/C12H11F3N4O3S/c1-7(9-3-2-4-23-9)16-10(20)6-18-5-8(19(21)22)11(17-18)12(13,14)15/h2-5,7H,6H2,1H3,(H,16,20)/t7-/m1/s1
InChIKeyUWTMDNYZEXIMJN-SSDOTTSWSA-N
MW348.31 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 99784224) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID99784224
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Name2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1)c1cccs1
InChIInChI=1S/C12H11F3N4O3S/c1-7(9-3-2-4-23-9)16-10(20)6-18-5-8(19(21)22)11(17-18)12(13,14)15/h2-5,7H,6H2,1H3,(H,16,20)/t7-/m1/s1
InChIKeyUWTMDNYZEXIMJN-SSDOTTSWSA-N
XLogP2.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 99784224) is 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@@H](NC(=O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1)c1cccs1.
What is the InChIKey of 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is UWTMDNYZEXIMJN-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c1-7(9-3-2-4-23-9)16-10(20)6-18-5-8(19(21)22)11(17-18)12(13,14)15/h2-5,7H,6H2,1H3,(H,16,20)/t7-/m1/s1.
What are the key properties of 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 348.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 99784224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).