2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide

C13H15F3N6O3 — CID 19281771

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1cc(C(F)(F)F)nn1C(C)C(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H15F3N6O3/c1-8-5-11(13(14,15)16)19-21(8)9(2)12(23)17-3-4-20-7-10(6-18-20)22(24)25/h5-7,9H,3-4H2,1-2H3,(H,17,23)
InChIKeyHJFBQXXGXGIVSO-UHFFFAOYSA-N
MW360.30 g/mol
LogP1.69
Rot. Bonds6

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (PubChem CID 19281771) has the molecular formula C13H15F3N6O3 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
PubChem CID19281771
Molecular FormulaC13H15F3N6O3
Molecular Weight360.30 g/mol
Exact Mass360.12
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1cc(C(F)(F)F)nn1C(C)C(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H15F3N6O3/c1-8-5-11(13(14,15)16)19-21(8)9(2)12(23)17-3-4-20-7-10(6-18-20)22(24)25/h5-7,9H,3-4H2,1-2H3,(H,17,23)
InChIKeyHJFBQXXGXGIVSO-UHFFFAOYSA-N
XLogP1.69
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19282862
N-[2-(diethylamino)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534882
N-(2-methylpropyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534685
N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534690
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534766
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylpropanamide
CID 19534633
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
2-(2-ethoxyethoxy)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 71846970
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460848
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281774
2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474234

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (CID 19281771) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is Cc1cc(C(F)(F)F)nn1C(C)C(=O)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The InChIKey is HJFBQXXGXGIVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O3/c1-8-5-11(13(14,15)16)19-21(8)9(2)12(23)17-3-4-20-7-10(6-18-20)22(24)25/h5-7,9H,3-4H2,1-2H3,(H,17,23).
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide has a molecular weight of 360.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 19281771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).