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

C15H16F2N4O4 — CID 19282008

IUPAC2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccccc2OC(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O4/c1-9-13(21(23)24)10(2)20(19-9)8-7-18-14(22)11-5-3-4-6-12(11)25-15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,22)
InChIKeyTXHOAIXNJBOHDH-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.44
Rot. Bonds7

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

2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19282008) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19282008
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC Name2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccccc2OC(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O4/c1-9-13(21(23)24)10(2)20(19-9)8-7-18-14(22)11-5-3-4-6-12(11)25-15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,22)
InChIKeyTXHOAIXNJBOHDH-UHFFFAOYSA-N
XLogP2.44
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.44
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 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (CID 19282008) is 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is Cc1nn(CCNC(=O)c2ccccc2OC(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is TXHOAIXNJBOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O4/c1-9-13(21(23)24)10(2)20(19-9)8-7-18-14(22)11-5-3-4-6-12(11)25-15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,22).
What are the key properties of 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 354.31 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19282008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).