N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide

C12H13N3OS — CID 25258056

IUPACN-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
SMILESCc1ccc(-c2cc(NC(=O)CS)n[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)10-6-11(15-14-10)13-12(16)7-17/h2-6,17H,7H2,1H3,(H2,13,14,15,16)
InChIKeyMBFGEWVMHVCXLX-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.25
Rot. Bonds3

About N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide

N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide (PubChem CID 25258056) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
PubChem CID25258056
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
SMILESCc1ccc(-c2cc(NC(=O)CS)n[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)10-6-11(15-14-10)13-12(16)7-17/h2-6,17H,7H2,1H3,(H2,13,14,15,16)
InChIKeyMBFGEWVMHVCXLX-UHFFFAOYSA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The IUPAC name of N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide (CID 25258056) is N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide is Cc1ccc(-c2cc(NC(=O)CS)n[nH]2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The InChIKey is MBFGEWVMHVCXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)10-6-11(15-14-10)13-12(16)7-17/h2-6,17H,7H2,1H3,(H2,13,14,15,16).
What are the key properties of N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide has a molecular weight of 247.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide is sourced from PubChem (CID 25258056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).