N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C16H16F4N4O4 — CID 19574724

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C16H16F4N4O4/c17-15(18)16(19,20)10-28-9-11-2-1-3-12(6-11)14(25)21-4-5-23-8-13(7-22-23)24(26)27/h1-3,6-8,15H,4-5,9-10H2,(H,21,25)
InChIKeyZACVXZJGXBSRMF-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.64
Rot. Bonds10

About N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19574724) has the molecular formula C16H16F4N4O4 and a molecular weight of 404.32 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19574724
Molecular FormulaC16H16F4N4O4
Molecular Weight404.32 g/mol
Exact Mass404.11
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C16H16F4N4O4/c17-15(18)16(19,20)10-28-9-11-2-1-3-12(6-11)14(25)21-4-5-23-8-13(7-22-23)24(26)27/h1-3,6-8,15H,4-5,9-10H2,(H,21,25)
InChIKeyZACVXZJGXBSRMF-UHFFFAOYSA-N
XLogP2.64
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.64
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole
CID 19542427
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19400086
3-(2,2,3,3-tetrafluoropropoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282185
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
N-(1-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19405030
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19285860
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19282819

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19574724) is N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is ZACVXZJGXBSRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O4/c17-15(18)16(19,20)10-28-9-11-2-1-3-12(6-11)14(25)21-4-5-23-8-13(7-22-23)24(26)27/h1-3,6-8,15H,4-5,9-10H2,(H,21,25).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 404.32 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19574724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).