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

C12H11ClN4O3S — CID 15996179

IUPACN-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
SMILESCc1[nH]nc(SCC(=O)Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3S/c1-7-11(17(19)20)12(16-15-7)21-6-10(18)14-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H,14,18)(H,15,16)
InChIKeyPIONMDVBHPBDKC-UHFFFAOYSA-N
MW326.77 g/mol
LogP3.01
Rot. Bonds5

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

N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide (PubChem CID 15996179) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
PubChem CID15996179
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC NameN-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
SMILESCc1[nH]nc(SCC(=O)Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3S/c1-7-11(17(19)20)12(16-15-7)21-6-10(18)14-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H,14,18)(H,15,16)
InChIKeyPIONMDVBHPBDKC-UHFFFAOYSA-N
XLogP3.01
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.01
H-Bond Donors ≤ 52
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-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
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CID 7467403
N-(3-chlorophenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721442
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
2-(2-amino-5-methylphenyl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 79142033
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
N-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3168822
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126094692
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3140945

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide (CID 15996179) is N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide is Cc1[nH]nc(SCC(=O)Nc2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
The InChIKey is PIONMDVBHPBDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-7-11(17(19)20)12(16-15-7)21-6-10(18)14-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide has a molecular weight of 326.77 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 15996179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).