2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C17H21N5O6S — CID 19515729

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O6S/c1-12-17(22(24)25)13(2)21(19-12)11-16(23)18-14-3-5-15(6-4-14)29(26,27)20-7-9-28-10-8-20/h3-6H,7-11H2,1-2H3,(H,18,23)
InChIKeyJCGDARSTRAVBOH-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.07
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 19515729) has the molecular formula C17H21N5O6S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID19515729
Molecular FormulaC17H21N5O6S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O6S/c1-12-17(22(24)25)13(2)21(19-12)11-16(23)18-14-3-5-15(6-4-14)29(26,27)20-7-9-28-10-8-20/h3-6H,7-11H2,1-2H3,(H,18,23)
InChIKeyJCGDARSTRAVBOH-UHFFFAOYSA-N
XLogP1.07
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19557798
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19525215
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19523383
N-(4-morpholin-4-ylsulfonylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521582
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4765482
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19519155
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55810725
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 108806474
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
N-(4-morpholin-4-ylsulfonylphenyl)-2-(5-pyridin-4-ylpyrazol-1-yl)acetamide
CID 56539574

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 19515729) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is JCGDARSTRAVBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S/c1-12-17(22(24)25)13(2)21(19-12)11-16(23)18-14-3-5-15(6-4-14)29(26,27)20-7-9-28-10-8-20/h3-6H,7-11H2,1-2H3,(H,18,23).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 423.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 19515729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).