2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide

C14H18F2N6O3 — CID 19328201

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1cnn(CCCNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H18F2N6O3/c1-9-6-18-20(7-9)5-3-4-17-11(23)8-21-10(2)13(22(24)25)12(19-21)14(15)16/h6-7,14H,3-5,8H2,1-2H3,(H,17,23)
InChIKeyIJZISJJCJCZGAL-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.75
Rot. Bonds8

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide (PubChem CID 19328201) has the molecular formula C14H18F2N6O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
PubChem CID19328201
Molecular FormulaC14H18F2N6O3
Molecular Weight356.33 g/mol
Exact Mass356.14
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
SMILESCc1cnn(CCCNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H18F2N6O3/c1-9-6-18-20(7-9)5-3-4-17-11(23)8-21-10(2)13(22(24)25)12(19-21)14(15)16/h6-7,14H,3-5,8H2,1-2H3,(H,17,23)
InChIKeyIJZISJJCJCZGAL-UHFFFAOYSA-N
XLogP1.75
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.75
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 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide (CID 19328201) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide is Cc1cnn(CCCNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
The InChIKey is IJZISJJCJCZGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O3/c1-9-6-18-20(7-9)5-3-4-17-11(23)8-21-10(2)13(22(24)25)12(19-21)14(15)16/h6-7,14H,3-5,8H2,1-2H3,(H,17,23).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide has a molecular weight of 356.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19328201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).