cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium

C10H9N5OS — CID 53248758

IUPACcyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium
SMILESCc1nn(C)c(-c2cccs2)c1/[N+]([O-])=N/C#N
InChIInChI=1S/C10H9N5OS/c1-7-9(15(16)12-6-11)10(14(2)13-7)8-4-3-5-17-8/h3-5H,1-2H3/b15-12-
InChIKeyFSDFEIYUTNUOFD-QINSGFPZSA-N
MW247.28 g/mol
LogP2.53
Rot. Bonds2

About cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium

cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium (PubChem CID 53248758) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium.

Molecular Properties

Compound Namecyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium
PubChem CID53248758
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Namecyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium
SMILESCc1nn(C)c(-c2cccs2)c1/[N+]([O-])=N/C#N
InChIInChI=1S/C10H9N5OS/c1-7-9(15(16)12-6-11)10(14(2)13-7)8-4-3-5-17-8/h3-5H,1-2H3/b15-12-
InChIKeyFSDFEIYUTNUOFD-QINSGFPZSA-N
XLogP2.53
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-4-amine
CID 155893904
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 162644500
1-Methyl-4-nitroso-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 162673476
Cyanoimino-(1,5-dimethyl-3-thiophen-2-ylpyrazol-4-yl)-oxidoazanium
CID 53248732
1-Methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 4076860
(Z)-carbamoylimino-(1,5-dimethyl-3-thiophen-2-ylpyrazol-4-yl)-oxidoazanium
CID 54585788
5-Amino-4-nitroso-1-methyl-3-(2-thienyl)-pyrazole
CID 15731546
2-(5-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethan-1-amine
CID 83639047
1-methyl-3-(thiophen-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 2780594
3-(1,1-Difluoroethyl)-1-methyl-5-thiophen-2-ylpyrazole
CID 69087337
3-(Difluoromethyl)-1-methyl-5-thiophen-2-ylpyrazole
CID 91297691
Ethane;1-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 144808181

Frequently Asked Questions

What is the IUPAC name of cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium?
The IUPAC name of cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium (CID 53248758) is cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium.
What is the SMILES notation for cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium?
The canonical SMILES for cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium is Cc1nn(C)c(-c2cccs2)c1/[N+]([O-])=N/C#N.
What is the InChIKey of cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium?
The InChIKey is FSDFEIYUTNUOFD-QINSGFPZSA-N. The full InChI is InChI=1S/C10H9N5OS/c1-7-9(15(16)12-6-11)10(14(2)13-7)8-4-3-5-17-8/h3-5H,1-2H3/b15-12-.
What are the key properties of cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium?
cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium has a molecular weight of 247.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoimino-(1,3-dimethyl-5-thiophen-2-ylpyrazol-4-yl)-oxidoazanium is sourced from PubChem (CID 53248758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).