N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C15H16F2N4O4 — CID 19541854

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(OC(F)F)c(NC(=O)CCn2nc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C15H16F2N4O4/c1-9-3-4-12(25-15(16)17)11(7-9)18-14(22)5-6-20-10(2)8-13(19-20)21(23)24/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,22)
InChIKeyOPKRJEBGGYSBFX-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.04
Rot. Bonds7

About N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19541854) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19541854
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(OC(F)F)c(NC(=O)CCn2nc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C15H16F2N4O4/c1-9-3-4-12(25-15(16)17)11(7-9)18-14(22)5-6-20-10(2)8-13(19-20)21(23)24/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,22)
InChIKeyOPKRJEBGGYSBFX-UHFFFAOYSA-N
XLogP3.04
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.04
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

N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
N'-[(1E)-1-(4-methoxyphenyl)ethylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 5424841
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 16026477
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
2-(5-amino-4-cyano-3-methylpyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 71918816
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 16000720
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide
CID 2225425
N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6616533
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxopyridazin-1(6H)-yl)-N-(2-methoxy-5-(trifluoromethyl)phenyl)propanamide
CID 56724630
5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-propylpyrazole-1-carboxamide
CID 140490505
N-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
CID 140490509

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19541854) is N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1ccc(OC(F)F)c(NC(=O)CCn2nc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is OPKRJEBGGYSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O4/c1-9-3-4-12(25-15(16)17)11(7-9)18-14(22)5-6-20-10(2)8-13(19-20)21(23)24/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 354.31 g/mol, XLogP of 3.04, 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-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19541854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).