N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide

C11H18N4O2S — CID 76952029

IUPACN'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(SC2CCOCC2)c1C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-7-9(10(12)14-16)11(15(2)13-7)18-8-3-5-17-6-4-8/h8,16H,3-6H2,1-2H3,(H2,12,14)
InChIKeyTZWPNXQCCREIKY-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.09
Rot. Bonds3

About N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide (PubChem CID 76952029) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide
PubChem CID76952029
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC NameN'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(SC2CCOCC2)c1C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-7-9(10(12)14-16)11(15(2)13-7)18-8-3-5-17-6-4-8/h8,16H,3-6H2,1-2H3,(H2,12,14)
InChIKeyTZWPNXQCCREIKY-UHFFFAOYSA-N
XLogP1.09
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide (CID 76952029) is N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide is Cc1nn(C)c(SC2CCOCC2)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide?
The InChIKey is TZWPNXQCCREIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-7-9(10(12)14-16)11(15(2)13-7)18-8-3-5-17-6-4-8/h8,16H,3-6H2,1-2H3,(H2,12,14).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide has a molecular weight of 270.36 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dimethyl-5-(oxan-4-ylsulfanyl)pyrazole-4-carboximidamide is sourced from PubChem (CID 76952029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).