methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate

C9H8F3N3O — CID 121210666

IUPACmethyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1CC#C
InChIInChI=1S/C9H8F3N3O/c1-3-4-15-6(8(13)16-2)5-7(14-15)9(10,11)12/h1,5,13H,4H2,2H3/b13-8-
InChIKeyNIXWXCYTNSASMG-JYRVWZFOSA-N
MW231.18 g/mol
LogP1.51
Rot. Bonds2

About methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate

methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate (PubChem CID 121210666) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate
PubChem CID121210666
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Namemethyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1CC#C
InChIInChI=1S/C9H8F3N3O/c1-3-4-15-6(8(13)16-2)5-7(14-15)9(10,11)12/h1,5,13H,4H2,2H3/b13-8-
InChIKeyNIXWXCYTNSASMG-JYRVWZFOSA-N
XLogP1.51
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate?
The IUPAC name of methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate (CID 121210666) is methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate.
What is the SMILES notation for methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate?
The canonical SMILES for methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate is [H]/N=C(\OC)c1cc(C(F)(F)F)nn1CC#C.
What is the InChIKey of methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate?
The InChIKey is NIXWXCYTNSASMG-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-3-4-15-6(8(13)16-2)5-7(14-15)9(10,11)12/h1,5,13H,4H2,2H3/b13-8-.
What are the key properties of methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate?
methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate has a molecular weight of 231.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-prop-2-ynyl-3-(trifluoromethyl)pyrazole-5-carboximidate is sourced from PubChem (CID 121210666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).