4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide

C15H17BrN6OS — CID 1224932

IUPAC4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC(=S)N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C15H17BrN6OS/c1-20-10-11(16)13(19-20)14(23)18-15(24)22-8-6-21(7-9-22)12-4-2-3-5-17-12/h2-5,10H,6-9H2,1H3,(H,18,23,24)
InChIKeyRVARBCZSZGAFRY-UHFFFAOYSA-N
MW409.31 g/mol
LogP1.41
Rot. Bonds2

About 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide (PubChem CID 1224932) has the molecular formula C15H17BrN6OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
PubChem CID1224932
Molecular FormulaC15H17BrN6OS
Molecular Weight409.31 g/mol
Exact Mass408.04
IUPAC Name4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC(=S)N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C15H17BrN6OS/c1-20-10-11(16)13(19-20)14(23)18-15(24)22-8-6-21(7-9-22)12-4-2-3-5-17-12/h2-5,10H,6-9H2,1H3,(H,18,23,24)
InChIKeyRVARBCZSZGAFRY-UHFFFAOYSA-N
XLogP1.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide (CID 1224932) is 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NC(=S)N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is RVARBCZSZGAFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6OS/c1-20-10-11(16)13(19-20)14(23)18-15(24)22-8-6-21(7-9-22)12-4-2-3-5-17-12/h2-5,10H,6-9H2,1H3,(H,18,23,24).
What are the key properties of 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 409.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(4-pyridin-2-ylpiperazine-1-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 1224932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).