(1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol

C15H18F3N3O — CID 154775769

IUPAC(1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1c(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cnn1C
InChIInChI=1S/C15H18F3N3O/c1-10-12(8-20-21(10)2)7-19-9-14(22)11-3-5-13(6-4-11)15(16,17)18/h3-6,8,14,19,22H,7,9H2,1-2H3/t14-/m1/s1
InChIKeyXBAJRVICWOABJH-CQSZACIVSA-N
MW313.32 g/mol
LogP2.57
Rot. Bonds5

About (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol

(1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 154775769) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID154775769
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name(1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1c(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cnn1C
InChIInChI=1S/C15H18F3N3O/c1-10-12(8-20-21(10)2)7-19-9-14(22)11-3-5-13(6-4-11)15(16,17)18/h3-6,8,14,19,22H,7,9H2,1-2H3/t14-/m1/s1
InChIKeyXBAJRVICWOABJH-CQSZACIVSA-N
XLogP2.57
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 154775769) is (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol is Cc1c(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cnn1C.
What is the InChIKey of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is XBAJRVICWOABJH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-10-12(8-20-21(10)2)7-19-9-14(22)11-3-5-13(6-4-11)15(16,17)18/h3-6,8,14,19,22H,7,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 313.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 154775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).