(1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol

C12H16F3N5O — CID 41156919

IUPAC(1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
SMILESCC(C)n1ncc([C@](O)(c2nccn2C)C(F)(F)F)c1N
InChIInChI=1S/C12H16F3N5O/c1-7(2)20-9(16)8(6-18-20)11(21,12(13,14)15)10-17-4-5-19(10)3/h4-7,21H,16H2,1-3H3/t11-/m0/s1
InChIKeyMYWVYNCSNZHVRB-NSHDSACASA-N
MW303.29 g/mol
LogP1.58
Rot. Bonds3

About (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol

(1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol (PubChem CID 41156919) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
PubChem CID41156919
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
SMILESCC(C)n1ncc([C@](O)(c2nccn2C)C(F)(F)F)c1N
InChIInChI=1S/C12H16F3N5O/c1-7(2)20-9(16)8(6-18-20)11(21,12(13,14)15)10-17-4-5-19(10)3/h4-7,21H,16H2,1-3H3/t11-/m0/s1
InChIKeyMYWVYNCSNZHVRB-NSHDSACASA-N
XLogP1.58
TPSA81.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol?
The IUPAC name of (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol (CID 41156919) is (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol.
What is the SMILES notation for (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol is CC(C)n1ncc([C@](O)(c2nccn2C)C(F)(F)F)c1N.
What is the InChIKey of (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol?
The InChIKey is MYWVYNCSNZHVRB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-7(2)20-9(16)8(6-18-20)11(21,12(13,14)15)10-17-4-5-19(10)3/h4-7,21H,16H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol?
(1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol has a molecular weight of 303.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-amino-1-propan-2-ylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol is sourced from PubChem (CID 41156919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).