1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol

C12H18F3N3O2 — CID 138654779

IUPAC1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol
SMILESCc1cc(C(F)(F)F)nn1C1CCN(C(O)C(C)O)C1
InChIInChI=1S/C12H18F3N3O2/c1-7-5-10(12(13,14)15)16-18(7)9-3-4-17(6-9)11(20)8(2)19/h5,8-9,11,19-20H,3-4,6H2,1-2H3
InChIKeyOXCMAQLVYQBXCT-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.16
Rot. Bonds3

About 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol

1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol (PubChem CID 138654779) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol
PubChem CID138654779
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol
SMILESCc1cc(C(F)(F)F)nn1C1CCN(C(O)C(C)O)C1
InChIInChI=1S/C12H18F3N3O2/c1-7-5-10(12(13,14)15)16-18(7)9-3-4-17(6-9)11(20)8(2)19/h5,8-9,11,19-20H,3-4,6H2,1-2H3
InChIKeyOXCMAQLVYQBXCT-UHFFFAOYSA-N
XLogP1.16
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol?
The IUPAC name of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol (CID 138654779) is 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol?
The canonical SMILES for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol is Cc1cc(C(F)(F)F)nn1C1CCN(C(O)C(C)O)C1.
What is the InChIKey of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol?
The InChIKey is OXCMAQLVYQBXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-7-5-10(12(13,14)15)16-18(7)9-3-4-17(6-9)11(20)8(2)19/h5,8-9,11,19-20H,3-4,6H2,1-2H3.
What are the key properties of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol?
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol has a molecular weight of 293.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 138654779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).