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

C11H10BrN3OS — CID 25258281

IUPACN-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
SMILESO=C(CS)Nc1cc(-c2ccc(Br)cc2)[nH]n1
InChIInChI=1S/C11H10BrN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
InChIKeyPXVVPBAZRAXZKB-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.71
Rot. Bonds3

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

N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide (PubChem CID 25258281) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
PubChem CID25258281
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC NameN-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
SMILESO=C(CS)Nc1cc(-c2ccc(Br)cc2)[nH]n1
InChIInChI=1S/C11H10BrN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
InChIKeyPXVVPBAZRAXZKB-UHFFFAOYSA-N
XLogP2.71
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.71
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-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The IUPAC name of N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide (CID 25258281) is N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide is O=C(CS)Nc1cc(-c2ccc(Br)cc2)[nH]n1.
What is the InChIKey of N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
The InChIKey is PXVVPBAZRAXZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16).
What are the key properties of N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide?
N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide has a molecular weight of 312.19 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide is sourced from PubChem (CID 25258281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).