4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide

C11H16IN5OS — CID 19617289

IUPAC4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide
SMILESCN1CCN(C(=S)NC(=O)c2c(I)cnn2C)CC1
InChIInChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)14-10(18)9-8(12)7-13-16(9)2/h7H,3-6H2,1-2H3,(H,14,18,19)
InChIKeyNVHGIJLYRVXLCR-UHFFFAOYSA-N
MW393.25 g/mol
LogP0.29
Rot. Bonds1

About 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide

4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide (PubChem CID 19617289) has the molecular formula C11H16IN5OS and a molecular weight of 393.25 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide
PubChem CID19617289
Molecular FormulaC11H16IN5OS
Molecular Weight393.25 g/mol
Exact Mass393.01
IUPAC Name4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide
SMILESCN1CCN(C(=S)NC(=O)c2c(I)cnn2C)CC1
InChIInChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)14-10(18)9-8(12)7-13-16(9)2/h7H,3-6H2,1-2H3,(H,14,18,19)
InChIKeyNVHGIJLYRVXLCR-UHFFFAOYSA-N
XLogP0.29
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide (CID 19617289) is 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide is CN1CCN(C(=S)NC(=O)c2c(I)cnn2C)CC1.
What is the InChIKey of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide?
The InChIKey is NVHGIJLYRVXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)14-10(18)9-8(12)7-13-16(9)2/h7H,3-6H2,1-2H3,(H,14,18,19).
What are the key properties of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide?
4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide has a molecular weight of 393.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19617289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).