N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide

C11H18N4O2S — CID 114255059

IUPACN-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)NCCCCC(N)=S)nn1C
InChIInChI=1S/C11H18N4O2S/c1-15-10(17-2)7-8(14-15)11(16)13-6-4-3-5-9(12)18/h7H,3-6H2,1-2H3,(H2,12,18)(H,13,16)
InChIKeyAADNYHUFICKZFX-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.61
Rot. Bonds7

About N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide

N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide (PubChem CID 114255059) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide
PubChem CID114255059
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC NameN-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)NCCCCC(N)=S)nn1C
InChIInChI=1S/C11H18N4O2S/c1-15-10(17-2)7-8(14-15)11(16)13-6-4-3-5-9(12)18/h7H,3-6H2,1-2H3,(H2,12,18)(H,13,16)
InChIKeyAADNYHUFICKZFX-UHFFFAOYSA-N
XLogP0.61
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide (CID 114255059) is N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide is COc1cc(C(=O)NCCCCC(N)=S)nn1C.
What is the InChIKey of N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
The InChIKey is AADNYHUFICKZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-15-10(17-2)7-8(14-15)11(16)13-6-4-3-5-9(12)18/h7H,3-6H2,1-2H3,(H2,12,18)(H,13,16).
What are the key properties of N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide has a molecular weight of 270.36 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 114255059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).