N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C14H12F2N6O8 — CID 19529964

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N6O8/c1-7-13(21(26)27)14(22(28)29)18-19(7)5-12(23)17-8-2-9(20(24)25)4-10(3-8)30-6-11(15)16/h2-4,11H,5-6H2,1H3,(H,17,23)
InChIKeyPFXKFNGKKUEFLD-UHFFFAOYSA-N
MW430.28 g/mol
LogP2.20
Rot. Bonds9

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19529964) has the molecular formula C14H12F2N6O8 and a molecular weight of 430.28 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID19529964
Molecular FormulaC14H12F2N6O8
Molecular Weight430.28 g/mol
Exact Mass430.07
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N6O8/c1-7-13(21(26)27)14(22(28)29)18-19(7)5-12(23)17-8-2-9(20(24)25)4-10(3-8)30-6-11(15)16/h2-4,11H,5-6H2,1H3,(H,17,23)
InChIKeyPFXKFNGKKUEFLD-UHFFFAOYSA-N
XLogP2.20
TPSA185.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539444
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]propanamide
CID 19533726
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide
CID 1418651
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476141

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19529964) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is PFXKFNGKKUEFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O8/c1-7-13(21(26)27)14(22(28)29)18-19(7)5-12(23)17-8-2-9(20(24)25)4-10(3-8)30-6-11(15)16/h2-4,11H,5-6H2,1H3,(H,17,23).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 430.28 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).