4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide

C13H14BrN3OS — CID 107024915

IUPAC4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide
SMILESCC(Cn1cccn1)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H14BrN3OS/c1-9(8-17-6-2-5-15-17)16-13(18)11-4-3-10(14)7-12(11)19/h2-7,9,19H,8H2,1H3,(H,16,18)
InChIKeyKBKXOVACQYRTPM-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.75
Rot. Bonds4

About 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide

4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide (PubChem CID 107024915) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide
PubChem CID107024915
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide
SMILESCC(Cn1cccn1)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H14BrN3OS/c1-9(8-17-6-2-5-15-17)16-13(18)11-4-3-10(14)7-12(11)19/h2-7,9,19H,8H2,1H3,(H,16,18)
InChIKeyKBKXOVACQYRTPM-UHFFFAOYSA-N
XLogP2.75
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459775
3-bromo-2-chloro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103994641
4-fluoro-2-hydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103829742
2-amino-5-hydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 107074869
2-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)benzoic acid
CID 60940603
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107027574
4-bromo-N-[1-(furan-2-yl)propan-2-yl]-2-sulfanylbenzamide
CID 107025104
5-bromo-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]furan-2-carboxamide
CID 38608481
2-(ethylamino)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 62178733
3,5-dihydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103891981
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2-methylbenzamide
CID 65311773
2,6-dimethyl-N-(1-pyrazol-1-ylpropan-2-yl)quinoline-3-carboxamide
CID 46991183

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide (CID 107024915) is 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide is CC(Cn1cccn1)NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide?
The InChIKey is KBKXOVACQYRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-9(8-17-6-2-5-15-17)16-13(18)11-4-3-10(14)7-12(11)19/h2-7,9,19H,8H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide?
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide has a molecular weight of 340.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107024915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).