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

C15H17ClN4O5S — CID 19590093

IUPACN-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide
SMILESCc1nn(CS(=O)(=O)CC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O5S/c1-10-15(20(22)23)11(2)19(18-10)9-26(24,25)8-14(21)17-7-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3,(H,17,21)
InChIKeyIGASGAAYWGZIKL-UHFFFAOYSA-N
MW400.84 g/mol
LogP1.75
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide (PubChem CID 19590093) has the molecular formula C15H17ClN4O5S and a molecular weight of 400.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide
PubChem CID19590093
Molecular FormulaC15H17ClN4O5S
Molecular Weight400.84 g/mol
Exact Mass400.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide
SMILESCc1nn(CS(=O)(=O)CC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O5S/c1-10-15(20(22)23)11(2)19(18-10)9-26(24,25)8-14(21)17-7-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3,(H,17,21)
InChIKeyIGASGAAYWGZIKL-UHFFFAOYSA-N
XLogP1.75
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 51.75
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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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]acetamide
CID 55586486
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
CID 55728986
N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 51332852
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[(4-chlorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207530
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562285
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide (CID 19590093) is N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide is Cc1nn(CS(=O)(=O)CC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide?
The InChIKey is IGASGAAYWGZIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O5S/c1-10-15(20(22)23)11(2)19(18-10)9-26(24,25)8-14(21)17-7-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3,(H,17,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide has a molecular weight of 400.84 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide is sourced from PubChem (CID 19590093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).