3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C20H14BrCl2N7O2S — CID 71814747

About 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 71814747) has the molecular formula C20H14BrCl2N7O2S and a molecular weight of 567.26 g/mol. Its IUPAC name is 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 71814747
• Molecular Formula: C20H14BrCl2N7O2S
• Molecular Weight: 567.26 g/mol
• Exact Mass: 564.95
• IUPAC Name: 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1nnc(-c2cc(Cl)cc(C)c2NC(=S)NC(=O)c2cc(Br)nn2-c2ncccc2Cl)o1
• InChI: InChI=1S/C20H14BrCl2N7O2S/c1-9-6-11(22)7-12(19-28-27-10(2)32-19)16(9)25-20(33)26-18(31)14-8-15(21)29-30(14)17-13(23)4-3-5-24-17/h3-8H,1-2H3,(H2,25,26,31,33)
• InChIKey: YOUYXRMUFBJKJR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 110.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.26
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 71814747) is 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1nnc(-c2cc(Cl)cc(C)c2NC(=S)NC(=O)c2cc(Br)nn2-c2ncccc2Cl)o1.

What is the InChIKey of 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is YOUYXRMUFBJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2N7O2S/c1-9-6-11(22)7-12(19-28-27-10(2)32-19)16(9)25-20(33)26-18(31)14-8-15(21)29-30(14)17-13(23)4-3-5-24-17/h3-8H,1-2H3,(H2,25,26,31,33).

What are the key properties of 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 567.26 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71814747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).