2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide

C13H13ClN4O3S — CID 749102

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H13ClN4O3S/c1-8-12(14)13(18(20)21)16-17(8)7-11(19)15-9-5-3-4-6-10(9)22-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyIAZSPOGSDPWBKX-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.11
Rot. Bonds5

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 749102) has the molecular formula C13H13ClN4O3S and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID749102
Molecular FormulaC13H13ClN4O3S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H13ClN4O3S/c1-8-12(14)13(18(20)21)16-17(8)7-11(19)15-9-5-3-4-6-10(9)22-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyIAZSPOGSDPWBKX-UHFFFAOYSA-N
XLogP3.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (CID 749102) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is IAZSPOGSDPWBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S/c1-8-12(14)13(18(20)21)16-17(8)7-11(19)15-9-5-3-4-6-10(9)22-2/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 340.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 749102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).