methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate

C10H14F3N3O — CID 121210664

IUPACmethyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1CC(C)C
InChIInChI=1S/C10H14F3N3O/c1-6(2)5-16-7(9(14)17-3)4-8(15-16)10(11,12)13/h4,6,14H,5H2,1-3H3/b14-9-
InChIKeyOOFKQNNMAOMWNE-ZROIWOOFSA-N
MW249.24 g/mol
LogP2.53
Rot. Bonds3

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

methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate (PubChem CID 121210664) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate
PubChem CID121210664
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Namemethyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate
SMILES[H]/N=C(\OC)c1cc(C(F)(F)F)nn1CC(C)C
InChIInChI=1S/C10H14F3N3O/c1-6(2)5-16-7(9(14)17-3)4-8(15-16)10(11,12)13/h4,6,14H,5H2,1-3H3/b14-9-
InChIKeyOOFKQNNMAOMWNE-ZROIWOOFSA-N
XLogP2.53
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.53
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-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
The IUPAC name of methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate (CID 121210664) is methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
The canonical SMILES for methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate is [H]/N=C(\OC)c1cc(C(F)(F)F)nn1CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
The InChIKey is OOFKQNNMAOMWNE-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-6(2)5-16-7(9(14)17-3)4-8(15-16)10(11,12)13/h4,6,14H,5H2,1-3H3/b14-9-.
What are the key properties of methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate?
methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate has a molecular weight of 249.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-5-carboximidate is sourced from PubChem (CID 121210664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).