methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate

C9H12F3N3O — CID 121213235

IUPACmethyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate
SMILES[H]/N=C(/CCc1c(C(F)(F)F)n[nH]c1C)OC
InChIInChI=1S/C9H12F3N3O/c1-5-6(3-4-7(13)16-2)8(15-14-5)9(10,11)12/h13H,3-4H2,1-2H3,(H,14,15)/b13-7-
InChIKeyDTUJLFWWVMIOHP-QPEQYQDCSA-N
MW235.21 g/mol
LogP2.29
Rot. Bonds3

About methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate

methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate (PubChem CID 121213235) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate
PubChem CID121213235
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Namemethyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate
SMILES[H]/N=C(/CCc1c(C(F)(F)F)n[nH]c1C)OC
InChIInChI=1S/C9H12F3N3O/c1-5-6(3-4-7(13)16-2)8(15-14-5)9(10,11)12/h13H,3-4H2,1-2H3,(H,14,15)/b13-7-
InChIKeyDTUJLFWWVMIOHP-QPEQYQDCSA-N
XLogP2.29
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
The IUPAC name of methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate (CID 121213235) is methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate.
What is the SMILES notation for methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
The canonical SMILES for methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate is [H]/N=C(/CCc1c(C(F)(F)F)n[nH]c1C)OC.
What is the InChIKey of methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
The InChIKey is DTUJLFWWVMIOHP-QPEQYQDCSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-5-6(3-4-7(13)16-2)8(15-14-5)9(10,11)12/h13H,3-4H2,1-2H3,(H,14,15)/b13-7-.
What are the key properties of methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate?
methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate has a molecular weight of 235.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanimidate is sourced from PubChem (CID 121213235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).