N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C15H16F2N4O5 — CID 19558156

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2cc(C)ccc2OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O5/c1-9-3-4-12(26-15(16)17)10(7-9)18-13(22)5-6-20-8-11(21(23)24)14(19-20)25-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,22)
InChIKeyWUPGBRXYOKMZSY-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.74
Rot. Bonds8

About N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19558156) has the molecular formula C15H16F2N4O5 and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19558156
Molecular FormulaC15H16F2N4O5
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2cc(C)ccc2OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O5/c1-9-3-4-12(26-15(16)17)10(7-9)18-13(22)5-6-20-8-11(21(23)24)14(19-20)25-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,22)
InChIKeyWUPGBRXYOKMZSY-UHFFFAOYSA-N
XLogP2.74
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19558156) is N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(CCC(=O)Nc2cc(C)ccc2OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is WUPGBRXYOKMZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O5/c1-9-3-4-12(26-15(16)17)10(7-9)18-13(22)5-6-20-8-11(21(23)24)14(19-20)25-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 370.31 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19558156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).