2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide

C12H11ClN4O3S — CID 75476896

IUPAC2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11ClN4O3S/c1-16-5-4-11(15-16)14-12(18)7-21-10-3-2-8(13)6-9(10)17(19)20/h2-6H,7H2,1H3,(H,14,15,18)
InChIKeyYQSKPSRQHFMSSA-UHFFFAOYSA-N
MW326.77 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide

2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 75476896) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID75476896
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11ClN4O3S/c1-16-5-4-11(15-16)14-12(18)7-21-10-3-2-8(13)6-9(10)17(19)20/h2-6H,7H2,1H3,(H,14,15,18)
InChIKeyYQSKPSRQHFMSSA-UHFFFAOYSA-N
XLogP2.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 52.71
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-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide (CID 75476896) is 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide is Cn1ccc(NC(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is YQSKPSRQHFMSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-16-5-4-11(15-16)14-12(18)7-21-10-3-2-8(13)6-9(10)17(19)20/h2-6H,7H2,1H3,(H,14,15,18).
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide?
2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 326.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 75476896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).