N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C15H15F2N5O7 — CID 19528262

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15F2N5O7/c1-8(20-6-12(22(26)27)15(19-20)28-2)14(23)18-9-3-10(21(24)25)5-11(4-9)29-7-13(16)17/h3-6,8,13H,7H2,1-2H3,(H,18,23)
InChIKeyODRDCJPHGZHGLQ-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.55
Rot. Bonds9

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528262) has the molecular formula C15H15F2N5O7 and a molecular weight of 415.31 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19528262
Molecular FormulaC15H15F2N5O7
Molecular Weight415.31 g/mol
Exact Mass415.09
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15F2N5O7/c1-8(20-6-12(22(26)27)15(19-20)28-2)14(23)18-9-3-10(21(24)25)5-11(4-9)29-7-13(16)17/h3-6,8,13H,7H2,1-2H3,(H,18,23)
InChIKeyODRDCJPHGZHGLQ-UHFFFAOYSA-N
XLogP2.55
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[1-[3-(2,2-difluoroethoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505028
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528284
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-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19528262) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is ODRDCJPHGZHGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O7/c1-8(20-6-12(22(26)27)15(19-20)28-2)14(23)18-9-3-10(21(24)25)5-11(4-9)29-7-13(16)17/h3-6,8,13H,7H2,1-2H3,(H,18,23).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 415.31 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).