3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

C10H16F3N3O — CID 111109884

IUPAC3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCn1cc(CN(CCCO)CC(F)(F)F)cn1
InChIInChI=1S/C10H16F3N3O/c1-15-6-9(5-14-15)7-16(3-2-4-17)8-10(11,12)13/h5-6,17H,2-4,7-8H2,1H3
InChIKeyBATKJBWBNRHPSO-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.17
Rot. Bonds6

About 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111109884) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111109884
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCn1cc(CN(CCCO)CC(F)(F)F)cn1
InChIInChI=1S/C10H16F3N3O/c1-15-6-9(5-14-15)7-16(3-2-4-17)8-10(11,12)13/h5-6,17H,2-4,7-8H2,1H3
InChIKeyBATKJBWBNRHPSO-UHFFFAOYSA-N
XLogP1.17
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,2-difluoroethyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 107485701
N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 107489094
N'-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 62126875
2-[(4-ethylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864838
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109919
2-[(5-bromo-2-fluorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 110932126
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
ethane;4-ethyl-1-methylpyrazole
CID 143829284
N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80678771
N'-[(1-methylpyrazol-4-yl)methyl]-N'-propylethane-1,2-diamine
CID 62127234
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111022255
2-[N-[(1-methylpyrazol-4-yl)methyl]anilino]ethanol
CID 110881469

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111109884) is 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is Cn1cc(CN(CCCO)CC(F)(F)F)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is BATKJBWBNRHPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-15-6-9(5-14-15)7-16(3-2-4-17)8-10(11,12)13/h5-6,17H,2-4,7-8H2,1H3.
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 251.25 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111109884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).