N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C21H20F2N4O4 — CID 4865683

IUPACN-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c(OC(F)F)c1
InChIInChI=1S/C21H20F2N4O4/c1-12-8-9-17(18(10-12)31-21(22)23)24-20(28)16-7-5-4-6-15(16)11-26-14(3)19(27(29)30)13(2)25-26/h4-10,21H,11H2,1-3H3,(H,24,28)
InChIKeyYFGQYTKQLMMNNN-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.62
Rot. Bonds7

About N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4865683) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4865683
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC NameN-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c(OC(F)F)c1
InChIInChI=1S/C21H20F2N4O4/c1-12-8-9-17(18(10-12)31-21(22)23)24-20(28)16-7-5-4-6-15(16)11-26-14(3)19(27(29)30)13(2)25-26/h4-10,21H,11H2,1-3H3,(H,24,28)
InChIKeyYFGQYTKQLMMNNN-UHFFFAOYSA-N
XLogP4.62
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 4865683) is N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c(OC(F)F)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is YFGQYTKQLMMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-12-8-9-17(18(10-12)31-21(22)23)24-20(28)16-7-5-4-6-15(16)11-26-14(3)19(27(29)30)13(2)25-26/h4-10,21H,11H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 430.41 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-methylphenyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4865683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).