methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate

C10H11N3OS — CID 121211217

IUPACmethyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(-c2ccsc2)nn1C
InChIInChI=1S/C10H11N3OS/c1-13-9(10(11)14-2)5-8(12-13)7-3-4-15-6-7/h3-6,11H,1-2H3/b11-10-
InChIKeyJHEJRUUWCCKOKQ-KHPPLWFESA-N
MW221.28 g/mol
LogP2.12
Rot. Bonds2

About methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate

methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate (PubChem CID 121211217) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate
PubChem CID121211217
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Namemethyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(-c2ccsc2)nn1C
InChIInChI=1S/C10H11N3OS/c1-13-9(10(11)14-2)5-8(12-13)7-3-4-15-6-7/h3-6,11H,1-2H3/b11-10-
InChIKeyJHEJRUUWCCKOKQ-KHPPLWFESA-N
XLogP2.12
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate?
The IUPAC name of methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate (CID 121211217) is methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate.
What is the SMILES notation for methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate?
The canonical SMILES for methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate is [H]/N=C(\OC)c1cc(-c2ccsc2)nn1C.
What is the InChIKey of methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate?
The InChIKey is JHEJRUUWCCKOKQ-KHPPLWFESA-N. The full InChI is InChI=1S/C10H11N3OS/c1-13-9(10(11)14-2)5-8(12-13)7-3-4-15-6-7/h3-6,11H,1-2H3/b11-10-.
What are the key properties of methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate?
methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate has a molecular weight of 221.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-thiophen-3-ylpyrazole-5-carboximidate is sourced from PubChem (CID 121211217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).