(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol

C9H13F3N2O — CID 168907586

IUPAC(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol
SMILESC[C@H](CO)Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O/c1-7(5-15)2-8-3-13-14(4-8)6-9(10,11)12/h3-4,7,15H,2,5-6H2,1H3/t7-/m0/s1
InChIKeyVBJATOALMQNAPE-ZETCQYMHSA-N
MW222.21 g/mol
LogP1.62
Rot. Bonds4

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

(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol (PubChem CID 168907586) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol
PubChem CID168907586
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol
SMILESC[C@H](CO)Cc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O/c1-7(5-15)2-8-3-13-14(4-8)6-9(10,11)12/h3-4,7,15H,2,5-6H2,1H3/t7-/m0/s1
InChIKeyVBJATOALMQNAPE-ZETCQYMHSA-N
XLogP1.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Methyl-1H-pyrazol-4-yl)propan-1-ol
CID 18801405
3-amino-2-((1-methyl-1H-pyrazol-4-yl)methyl)propan-1-ol dihydrochloride
CID 91662899
3-Amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-ol
CID 43199852
2-amino-3-(1-methyl-1H-pyrazol-4-yl)propan-1-ol
CID 55254473
2-(4-Ethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-ol
CID 68053241
1,1,1-trifluoro-3-[4-(propan-2-yl)-1H-pyrazol-1-yl]propan-2-ol
CID 118259034
(2S)-1,1,1-trifluoro-3-(4-propan-2-ylpyrazol-1-yl)propan-2-ol
CID 118259043
(2R)-1,1,1-trifluoro-3-(4-propan-2-ylpyrazol-1-yl)propan-2-ol
CID 118259045
4-(3-Methylbutan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301775
1-(2,2-Difluoroethyl)-4-(2-methylpropyl)pyrazole
CID 118301776
4-(3-Methylbutyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301778
4-(2-Methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol?
The IUPAC name of (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol (CID 168907586) is (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol is C[C@H](CO)Cc1cnn(CC(F)(F)F)c1.
What is the InChIKey of (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol?
The InChIKey is VBJATOALMQNAPE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7(5-15)2-8-3-13-14(4-8)6-9(10,11)12/h3-4,7,15H,2,5-6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol?
(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol has a molecular weight of 222.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 168907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).