methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate

C9H12F3N3O — CID 121210662

IUPACmethyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C9H12F3N3O/c1-5(2)15-6(8(13)16-3)4-7(14-15)9(10,11)12/h4-5,13H,1-3H3/b13-8-
InChIKeyPWCRWGGIGQJJCK-JYRVWZFOSA-N
MW235.21 g/mol
LogP2.45
Rot. Bonds2

About methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate

methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate (PubChem CID 121210662) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
PubChem CID121210662
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Namemethyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C9H12F3N3O/c1-5(2)15-6(8(13)16-3)4-7(14-15)9(10,11)12/h4-5,13H,1-3H3/b13-8-
InChIKeyPWCRWGGIGQJJCK-JYRVWZFOSA-N
XLogP2.45
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.45
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate?
The IUPAC name of methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate (CID 121210662) is methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate.
What is the SMILES notation for methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate?
The canonical SMILES for methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate is [H]/N=C(\OC)c1cc(C(F)(F)F)nn1C(C)C.
What is the InChIKey of methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate?
The InChIKey is PWCRWGGIGQJJCK-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-5(2)15-6(8(13)16-3)4-7(14-15)9(10,11)12/h4-5,13H,1-3H3/b13-8-.
What are the key properties of methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate?
methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate has a molecular weight of 235.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate is sourced from PubChem (CID 121210662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).