methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate

C13H18F3N3O2 — CID 134331622

IUPACmethyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(n2nc(C(F)(F)F)cc2C(C)C)CN1
InChIInChI=1S/C13H18F3N3O2/c1-7(2)10-5-11(13(14,15)16)18-19(10)8-4-9(17-6-8)12(20)21-3/h5,7-9,17H,4,6H2,1-3H3
InChIKeyGMGBYNZWHDLXFI-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.10
Rot. Bonds3

About methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate

methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 134331622) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID134331622
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Namemethyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(n2nc(C(F)(F)F)cc2C(C)C)CN1
InChIInChI=1S/C13H18F3N3O2/c1-7(2)10-5-11(13(14,15)16)18-19(10)8-4-9(17-6-8)12(20)21-3/h5,7-9,17H,4,6H2,1-3H3
InChIKeyGMGBYNZWHDLXFI-UHFFFAOYSA-N
XLogP2.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate (CID 134331622) is methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate is COC(=O)C1CC(n2nc(C(F)(F)F)cc2C(C)C)CN1.
What is the InChIKey of methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is GMGBYNZWHDLXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-7(2)10-5-11(13(14,15)16)18-19(10)8-4-9(17-6-8)12(20)21-3/h5,7-9,17H,4,6H2,1-3H3.
What are the key properties of methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134331622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).