2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide

C18H18N4O4 — CID 51202421

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
SMILESCc1nn(CC(=O)NC(c2ccccc2)c2ccco2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4/c1-12-18(22(24)25)13(2)21(20-12)11-16(23)19-17(15-9-6-10-26-15)14-7-4-3-5-8-14/h3-10,17H,11H2,1-2H3,(H,19,23)
InChIKeyMBNDKWFSLSJSLX-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.91
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide (PubChem CID 51202421) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
PubChem CID51202421
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
SMILESCc1nn(CC(=O)NC(c2ccccc2)c2ccco2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4/c1-12-18(22(24)25)13(2)21(20-12)11-16(23)19-17(15-9-6-10-26-15)14-7-4-3-5-8-14/h3-10,17H,11H2,1-2H3,(H,19,23)
InChIKeyMBNDKWFSLSJSLX-UHFFFAOYSA-N
XLogP2.91
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.91
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51186563
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide (CID 51202421) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide is Cc1nn(CC(=O)NC(c2ccccc2)c2ccco2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
The InChIKey is MBNDKWFSLSJSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-18(22(24)25)13(2)21(20-12)11-16(23)19-17(15-9-6-10-26-15)14-7-4-3-5-8-14/h3-10,17H,11H2,1-2H3,(H,19,23).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide has a molecular weight of 354.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide is sourced from PubChem (CID 51202421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).