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

C15H16F2N4O4 — CID 19282007

IUPAC4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccc(OC(F)F)cc2)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)11-3-5-12(6-4-11)25-15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,22)
InChIKeyDOBJLESJYHDVAL-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.44
Rot. Bonds7

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

4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19282007) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19282007
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC Name4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccc(OC(F)F)cc2)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)11-3-5-12(6-4-11)25-15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,22)
InChIKeyDOBJLESJYHDVAL-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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Related Compounds

1-[3-[(3,5-Dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 2563970
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-4-(4-methoxybenzoyl)piperazine
CID 4355023
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 57945012
N-hydroxy-5-(4-methoxybenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 58465646
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)butanamide
CID 5056530
N'-(2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)-4-methoxybenzohydrazide
CID 9616045
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 39854197
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 42601201
N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-4-methoxybenzamide
CID 2811236
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethoxy)benzohydrazide
CID 4795350
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-methoxybenzyl)acetamide
CID 2978791

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (CID 19282007) is 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is Cc1nn(CCNC(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is DOBJLESJYHDVAL-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)11-3-5-12(6-4-11)25-15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,22).
What are the key properties of 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
4-(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 4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19282007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).