(2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol

C16H22FN3O — CID 99852141

IUPAC(2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCC[C@H](NC[C@](C)(O)c1cnn(C)c1)c1ccccc1F
InChIInChI=1S/C16H22FN3O/c1-4-15(13-7-5-6-8-14(13)17)18-11-16(2,21)12-9-19-20(3)10-12/h5-10,15,18,21H,4,11H2,1-3H3/t15-,16-/m0/s1
InChIKeyIZVGYOJIBOBNFI-HOTGVXAUSA-N
MW291.37 g/mol
LogP2.51
Rot. Bonds6

About (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol

(2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol (PubChem CID 99852141) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
PubChem CID99852141
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCC[C@H](NC[C@](C)(O)c1cnn(C)c1)c1ccccc1F
InChIInChI=1S/C16H22FN3O/c1-4-15(13-7-5-6-8-14(13)17)18-11-16(2,21)12-9-19-20(3)10-12/h5-10,15,18,21H,4,11H2,1-3H3/t15-,16-/m0/s1
InChIKeyIZVGYOJIBOBNFI-HOTGVXAUSA-N
XLogP2.51
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The IUPAC name of (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol (CID 99852141) is (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol is CC[C@H](NC[C@](C)(O)c1cnn(C)c1)c1ccccc1F.
What is the InChIKey of (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The InChIKey is IZVGYOJIBOBNFI-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-4-15(13-7-5-6-8-14(13)17)18-11-16(2,21)12-9-19-20(3)10-12/h5-10,15,18,21H,4,11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
(2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol has a molecular weight of 291.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S)-1-(2-fluorophenyl)propyl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 99852141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).