4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide

C11H17IN5OS+ — CID 7241455

IUPAC4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)NC(=S)N2CC[NH+](C)CC2)n1
InChIInChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)13-10(18)9-8(12)7-16(2)14-9/h7H,3-6H2,1-2H3,(H,13,18,19)/p+1
InChIKeyONRLWNZFDBWTPE-UHFFFAOYSA-O
MW394.26 g/mol
LogP-1.13
Rot. Bonds1

About 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide

4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide (PubChem CID 7241455) has the molecular formula C11H17IN5OS+ and a molecular weight of 394.26 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
PubChem CID7241455
Molecular FormulaC11H17IN5OS+
Molecular Weight394.26 g/mol
Exact Mass394.02
IUPAC Name4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)NC(=S)N2CC[NH+](C)CC2)n1
InChIInChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)13-10(18)9-8(12)7-16(2)14-9/h7H,3-6H2,1-2H3,(H,13,18,19)/p+1
InChIKeyONRLWNZFDBWTPE-UHFFFAOYSA-O
XLogP-1.13
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide (CID 7241455) is 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide is Cn1cc(I)c(C(=O)NC(=S)N2CC[NH+](C)CC2)n1.
What is the InChIKey of 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is ONRLWNZFDBWTPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)13-10(18)9-8(12)7-16(2)14-9/h7H,3-6H2,1-2H3,(H,13,18,19)/p+1.
What are the key properties of 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 394.26 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 7241455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).