N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide

C13H12F2N4O4 — CID 19516024

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(OC(F)F)c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C13H12F2N4O4/c1-8-2-3-11(23-13(14)15)10(4-8)17-12(20)7-18-6-9(5-16-18)19(21)22/h2-6,13H,7H2,1H3,(H,17,20)
InChIKeyHRKTUMAJJXBTTO-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.34
Rot. Bonds6

About N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516024) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516024
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1ccc(OC(F)F)c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C13H12F2N4O4/c1-8-2-3-11(23-13(14)15)10(4-8)17-12(20)7-18-6-9(5-16-18)19(21)22/h2-6,13H,7H2,1H3,(H,17,20)
InChIKeyHRKTUMAJJXBTTO-UHFFFAOYSA-N
XLogP2.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.34
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-(2-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 690237
N-(2-ethoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 1504625
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841766
N-(3-methoxybenzyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 2983678
4-(4-{[(4-methyl-2-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)butanoic acid
CID 1507021
N-(2-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 839993
N-(2-methoxyphenyl)-2-methyl-4-[(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1230027
N'-(4-hydroxybenzylidene)-2-{4-nitro-3-methoxy-1H-pyrazol-1-yl}propanohydrazide
CID 135490305
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6890183
2-(4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 757086
N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2550034
N-[1-(4-Fluorobenzyl)-1H-pyrazol-4-YL]-N'-(2-methoxy-5-methylphenyl)urea
CID 1298355

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19516024) is N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide is Cc1ccc(OC(F)F)c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is HRKTUMAJJXBTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-8-2-3-11(23-13(14)15)10(4-8)17-12(20)7-18-6-9(5-16-18)19(21)22/h2-6,13H,7H2,1H3,(H,17,20).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 326.26 g/mol, XLogP of 2.34, 6 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]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).