3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol

C11H15F6N3O — CID 83930190

IUPAC3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol
SMILESCN(C)C(CCO)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C11H15F6N3O/c1-19(2)6(4-5-21)7-8(10(12,13)14)18-20(3)9(7)11(15,16)17/h6,21H,4-5H2,1-3H3
InChIKeyXJLZAVVJHFRMDA-UHFFFAOYSA-N
MW319.25 g/mol
LogP2.44
Rot. Bonds4

About 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol

3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol (PubChem CID 83930190) has the molecular formula C11H15F6N3O and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol
PubChem CID83930190
Molecular FormulaC11H15F6N3O
Molecular Weight319.25 g/mol
Exact Mass319.11
IUPAC Name3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol
SMILESCN(C)C(CCO)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C11H15F6N3O/c1-19(2)6(4-5-21)7-8(10(12,13)14)18-20(3)9(7)11(15,16)17/h6,21H,4-5H2,1-3H3
InChIKeyXJLZAVVJHFRMDA-UHFFFAOYSA-N
XLogP2.44
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The IUPAC name of 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol (CID 83930190) is 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol is CN(C)C(CCO)c1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
The InChIKey is XJLZAVVJHFRMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6N3O/c1-19(2)6(4-5-21)7-8(10(12,13)14)18-20(3)9(7)11(15,16)17/h6,21H,4-5H2,1-3H3.
What are the key properties of 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol?
3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol has a molecular weight of 319.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 83930190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).