N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide

C13H14N4O3S — CID 4652527

IUPACN-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCc1[nH]nc(SCC(=O)N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-9-12(17(19)20)13(15-14-9)21-8-11(18)16(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyUCWXGDBITHJWDO-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.38
Rot. Bonds5

About N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide

N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 4652527) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID4652527
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCc1[nH]nc(SCC(=O)N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-9-12(17(19)20)13(15-14-9)21-8-11(18)16(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyUCWXGDBITHJWDO-UHFFFAOYSA-N
XLogP2.38
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 4079917
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 5226395
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 47138508
N-methyl-N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17456548
N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 51112968
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine
CID 673677
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
CID 24652117
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 162689286
N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 135445460
N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-phenylacetamide
CID 2342383

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide (CID 4652527) is N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide is Cc1[nH]nc(SCC(=O)N(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is UCWXGDBITHJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-9-12(17(19)20)13(15-14-9)21-8-11(18)16(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide?
N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 306.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4652527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).