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

C11H17ClN5OS+ — CID 6974893

IUPAC4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(=S)N2CC[NH+](C)CC2)n1
InChIInChI=1S/C11H16ClN5OS/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
InChIKeyPLCZRJPTXRWXBJ-UHFFFAOYSA-O
MW302.81 g/mol
LogP-1.08
Rot. Bonds1

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

4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide (PubChem CID 6974893) has the molecular formula C11H17ClN5OS+ and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
PubChem CID6974893
Molecular FormulaC11H17ClN5OS+
Molecular Weight302.81 g/mol
Exact Mass302.08
IUPAC Name4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(=S)N2CC[NH+](C)CC2)n1
InChIInChI=1S/C11H16ClN5OS/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
InChIKeyPLCZRJPTXRWXBJ-UHFFFAOYSA-O
XLogP-1.08
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide (CID 6974893) is 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NC(=S)N2CC[NH+](C)CC2)n1.
What is the InChIKey of 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is PLCZRJPTXRWXBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16ClN5OS/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-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 302.81 g/mol, XLogP of -1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 6974893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).