N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide

C12H17N5OS — CID 76952064

IUPACN'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide
SMILESCc1nn(C)c(N(C)Cc2ccsc2)c1C(N)=NO
InChIInChI=1S/C12H17N5OS/c1-8-10(11(13)15-18)12(17(3)14-8)16(2)6-9-4-5-19-7-9/h4-5,7,18H,6H2,1-3H3,(H2,13,15)
InChIKeyQBAKCFLYMRQXBR-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.52
Rot. Bonds4

About N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide (PubChem CID 76952064) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide
PubChem CID76952064
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide
SMILESCc1nn(C)c(N(C)Cc2ccsc2)c1C(N)=NO
InChIInChI=1S/C12H17N5OS/c1-8-10(11(13)15-18)12(17(3)14-8)16(2)6-9-4-5-19-7-9/h4-5,7,18H,6H2,1-3H3,(H2,13,15)
InChIKeyQBAKCFLYMRQXBR-UHFFFAOYSA-N
XLogP1.52
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.52
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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Related Compounds

1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide
CID 63758073
5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952062
N'-hydroxy-1,3-dimethyl-5-[methyl-[(3-methylphenyl)methyl]amino]pyrazole-4-carboximidamide
CID 76951971
5-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76951980
5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76951942
3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739301
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 60711401
N'-hydroxy-1,3-dimethyl-5-[methyl-(1-methylpiperidin-4-yl)amino]pyrazole-4-carboximidamide
CID 76952151
5-[(4-fluorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carboximidamide
CID 63752380
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879447
1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
CID 79493990
2-fluoro-N'-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 107116414

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide (CID 76952064) is N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide is Cc1nn(C)c(N(C)Cc2ccsc2)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide?
The InChIKey is QBAKCFLYMRQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8-10(11(13)15-18)12(17(3)14-8)16(2)6-9-4-5-19-7-9/h4-5,7,18H,6H2,1-3H3,(H2,13,15).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide has a molecular weight of 279.37 g/mol, XLogP of 1.52, 4 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-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide is sourced from PubChem (CID 76952064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).