N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide

C17H20F2N4O4 — CID 19562258

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
SMILESCc1ccc(OC(F)F)c(NC(=O)C(C)Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H20F2N4O4/c1-9-5-6-14(27-17(18)19)13(7-9)20-16(24)10(2)8-22-12(4)15(23(25)26)11(3)21-22/h5-7,10,17H,8H2,1-4H3,(H,20,24)
InChIKeyPSERXRNKCSHSEF-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide

N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide (PubChem CID 19562258) has the molecular formula C17H20F2N4O4 and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
PubChem CID19562258
Molecular FormulaC17H20F2N4O4
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
SMILESCc1ccc(OC(F)F)c(NC(=O)C(C)Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H20F2N4O4/c1-9-5-6-14(27-17(18)19)13(7-9)20-16(24)10(2)8-22-12(4)15(23(25)26)11(3)21-22/h5-7,10,17H,8H2,1-4H3,(H,20,24)
InChIKeyPSERXRNKCSHSEF-UHFFFAOYSA-N
XLogP3.59
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)-2-methylpropanamide
CID 19562300
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 19562125
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)-2-methylpropanamide
CID 35526261
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4866503
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19562212

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide (CID 19562258) is N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide is Cc1ccc(OC(F)F)c(NC(=O)C(C)Cn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The InChIKey is PSERXRNKCSHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4/c1-9-5-6-14(27-17(18)19)13(7-9)20-16(24)10(2)8-22-12(4)15(23(25)26)11(3)21-22/h5-7,10,17H,8H2,1-4H3,(H,20,24).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide has a molecular weight of 382.37 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 19562258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).