1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide

C11H17N5OS — CID 2864393

IUPAC1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
SMILESCN1CCN(C(=S)NC(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C11H17N5OS/c1-14-5-7-16(8-6-14)11(18)12-10(17)9-3-4-15(2)13-9/h3-4H,5-8H2,1-2H3,(H,12,17,18)
InChIKeyMLABEVZWXWSMHP-UHFFFAOYSA-N
MW267.36 g/mol
LogP-0.32
Rot. Bonds1

About 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide

1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide (PubChem CID 2864393) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
PubChem CID2864393
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
SMILESCN1CCN(C(=S)NC(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C11H17N5OS/c1-14-5-7-16(8-6-14)11(18)12-10(17)9-3-4-15(2)13-9/h3-4H,5-8H2,1-2H3,(H,12,17,18)
InChIKeyMLABEVZWXWSMHP-UHFFFAOYSA-N
XLogP-0.32
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide (CID 2864393) is 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide is CN1CCN(C(=S)NC(=O)c2ccn(C)n2)CC1.
What is the InChIKey of 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is MLABEVZWXWSMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-14-5-7-16(8-6-14)11(18)12-10(17)9-3-4-15(2)13-9/h3-4H,5-8H2,1-2H3,(H,12,17,18).
What are the key properties of 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 267.36 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 2864393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).