methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate

C12H15N3OS — CID 121212465

IUPACmethyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate
SMILES[H]/N=C(/CCc1c(-c2ccsc2)n[nH]c1C)OC
InChIInChI=1S/C12H15N3OS/c1-8-10(3-4-11(13)16-2)12(15-14-8)9-5-6-17-7-9/h5-7,13H,3-4H2,1-2H3,(H,14,15)/b13-11-
InChIKeyGKKNDJWVDFHIJV-QBFSEMIESA-N
MW249.34 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate

methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate (PubChem CID 121212465) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate
PubChem CID121212465
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Namemethyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate
SMILES[H]/N=C(/CCc1c(-c2ccsc2)n[nH]c1C)OC
InChIInChI=1S/C12H15N3OS/c1-8-10(3-4-11(13)16-2)12(15-14-8)9-5-6-17-7-9/h5-7,13H,3-4H2,1-2H3,(H,14,15)/b13-11-
InChIKeyGKKNDJWVDFHIJV-QBFSEMIESA-N
XLogP3.00
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate?
The IUPAC name of methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate (CID 121212465) is methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate.
What is the SMILES notation for methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate?
The canonical SMILES for methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate is [H]/N=C(/CCc1c(-c2ccsc2)n[nH]c1C)OC.
What is the InChIKey of methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate?
The InChIKey is GKKNDJWVDFHIJV-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-10(3-4-11(13)16-2)12(15-14-8)9-5-6-17-7-9/h5-7,13H,3-4H2,1-2H3,(H,14,15)/b13-11-.
What are the key properties of methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate?
methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate has a molecular weight of 249.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)propanimidate is sourced from PubChem (CID 121212465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).