N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide

C16H16F4N4O4 — CID 19539444

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
SMILESCc1cc(C(F)F)nn1C(C)C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16F4N4O4/c1-8-3-13(15(19)20)22-23(8)9(2)16(25)21-10-4-11(24(26)27)6-12(5-10)28-7-14(17)18/h3-6,9,14-15H,7H2,1-2H3,(H,21,25)
InChIKeyKEXDFDQQANBRDC-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.88
Rot. Bonds8

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide (PubChem CID 19539444) has the molecular formula C16H16F4N4O4 and a molecular weight of 404.32 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
PubChem CID19539444
Molecular FormulaC16H16F4N4O4
Molecular Weight404.32 g/mol
Exact Mass404.11
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
SMILESCc1cc(C(F)F)nn1C(C)C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16F4N4O4/c1-8-3-13(15(19)20)22-23(8)9(2)16(25)21-10-4-11(24(26)27)6-12(5-10)28-7-14(17)18/h3-6,9,14-15H,7H2,1-2H3,(H,21,25)
InChIKeyKEXDFDQQANBRDC-UHFFFAOYSA-N
XLogP3.88
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.88
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-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539427
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]propanamide
CID 19533726
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-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528262
1-[1-[3-(2,2-difluoroethoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505028
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529964
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19529665
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539324
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide (CID 19539444) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide is Cc1cc(C(F)F)nn1C(C)C(=O)Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The InChIKey is KEXDFDQQANBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O4/c1-8-3-13(15(19)20)22-23(8)9(2)16(25)21-10-4-11(24(26)27)6-12(5-10)28-7-14(17)18/h3-6,9,14-15H,7H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide has a molecular weight of 404.32 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide is sourced from PubChem (CID 19539444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).