N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide

C13H15F3N6O3 — CID 19521630

IUPACN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H15F3N6O3/c1-9-7-10(13(14,15)16)18-21(9)5-2-4-17-12(23)8-20-6-3-11(19-20)22(24)25/h3,6-7H,2,4-5,8H2,1H3,(H,17,23)
InChIKeyPVOJPOCDUUAHSD-UHFFFAOYSA-N
MW360.30 g/mol
LogP1.52
Rot. Bonds7

About N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521630) has the molecular formula C13H15F3N6O3 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521630
Molecular FormulaC13H15F3N6O3
Molecular Weight360.30 g/mol
Exact Mass360.12
IUPAC NameN-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H15F3N6O3/c1-9-7-10(13(14,15)16)18-21(9)5-2-4-17-12(23)8-20-6-3-11(19-20)22(24)25/h3,6-7H,2,4-5,8H2,1H3,(H,17,23)
InChIKeyPVOJPOCDUUAHSD-UHFFFAOYSA-N
XLogP1.52
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19521630) is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is PVOJPOCDUUAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O3/c1-9-7-10(13(14,15)16)18-21(9)5-2-4-17-12(23)8-20-6-3-11(19-20)22(24)25/h3,6-7H,2,4-5,8H2,1H3,(H,17,23).
What are the key properties of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 360.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).