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

C14H18F2N6O3 — CID 19529033

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
SMILESCCn1cc(CNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C)n1
InChIInChI=1S/C14H18F2N6O3/c1-4-20-6-10(8(2)18-20)5-17-11(23)7-21-9(3)13(22(24)25)12(19-21)14(15)16/h6,14H,4-5,7H2,1-3H3,(H,17,23)
InChIKeyXFHVEFYLPZWAIF-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.88
Rot. Bonds7

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

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 19529033) 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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
PubChem CID19529033
Molecular FormulaC14H18F2N6O3
Molecular Weight356.33 g/mol
Exact Mass356.14
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
SMILESCCn1cc(CNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C)n1
InChIInChI=1S/C14H18F2N6O3/c1-4-20-6-10(8(2)18-20)5-17-11(23)7-21-9(3)13(22(24)25)12(19-21)14(15)16/h6,14H,4-5,7H2,1-3H3,(H,17,23)
InChIKeyXFHVEFYLPZWAIF-UHFFFAOYSA-N
XLogP1.88
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.88
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

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19529030
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19516533
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19518049
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19529203
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346261
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266452
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19528489
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529126
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19529197
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide (CID 19529033) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide is CCn1cc(CNC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C)n1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is XFHVEFYLPZWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O3/c1-4-20-6-10(8(2)18-20)5-17-11(23)7-21-9(3)13(22(24)25)12(19-21)14(15)16/h6,14H,4-5,7H2,1-3H3,(H,17,23).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 356.33 g/mol, XLogP of 1.88, 7 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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19529033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).