(2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol

C12H20F3N3O — CID 126833092

IUPAC(2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCc1n[nH]c(C)c1CN[C@@H](C(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-6(2)10(11(19)12(13,14)15)16-5-9-7(3)17-18-8(9)4/h6,10-11,16,19H,5H2,1-4H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyGFURWWOPVNJDDD-QWRGUYRKSA-N
MW279.31 g/mol
LogP2.06
Rot. Bonds5

About (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol

(2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 126833092) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol
PubChem CID126833092
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name(2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCc1n[nH]c(C)c1CN[C@@H](C(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-6(2)10(11(19)12(13,14)15)16-5-9-7(3)17-18-8(9)4/h6,10-11,16,19H,5H2,1-4H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyGFURWWOPVNJDDD-QWRGUYRKSA-N
XLogP2.06
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol?
The IUPAC name of (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol (CID 126833092) is (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol.
What is the SMILES notation for (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol?
The canonical SMILES for (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol is Cc1n[nH]c(C)c1CN[C@@H](C(C)C)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol?
The InChIKey is GFURWWOPVNJDDD-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-6(2)10(11(19)12(13,14)15)16-5-9-7(3)17-18-8(9)4/h6,10-11,16,19H,5H2,1-4H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol?
(2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 279.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,1,1-trifluoro-4-methylpentan-2-ol is sourced from PubChem (CID 126833092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).