N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H14F3N5O3 — CID 9308901

IUPACN-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14F3N5O3/c15-14(16,17)12-5-8-21(20-12)9-13(23)19-7-6-18-10-1-3-11(4-2-10)22(24)25/h1-5,8,18H,6-7,9H2,(H,19,23)
InChIKeyYPGWTHKGPDFMRU-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.04
Rot. Bonds7

About N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 9308901) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID9308901
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC NameN-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14F3N5O3/c15-14(16,17)12-5-8-21(20-12)9-13(23)19-7-6-18-10-1-3-11(4-2-10)22(24)25/h1-5,8,18H,6-7,9H2,(H,19,23)
InChIKeyYPGWTHKGPDFMRU-UHFFFAOYSA-N
XLogP2.04
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588590
N-but-3-enyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 113466073
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530835
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500830
1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
CID 19483231
N-(3-methyl-2-propan-2-ylbutyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 102914804
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 60812044
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 47046001
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
N,N-dimethyl-4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzamide
CID 38107131

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 9308901) is N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is YPGWTHKGPDFMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c15-14(16,17)12-5-8-21(20-12)9-13(23)19-7-6-18-10-1-3-11(4-2-10)22(24)25/h1-5,8,18H,6-7,9H2,(H,19,23).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 357.29 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 9308901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).