(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide

C17H22FN3O2 — CID 95776182

IUPAC(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
SMILESC[C@H](CC(=O)NC[C@](C)(O)c1cnn(C)c1)c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2/c1-12(13-4-6-15(18)7-5-13)8-16(22)19-11-17(2,23)14-9-20-21(3)10-14/h4-7,9-10,12,23H,8,11H2,1-3H3,(H,19,22)/t12-,17+/m1/s1
InChIKeyZKXTVMQVOKPUCL-PXAZEXFGSA-N
MW319.38 g/mol
LogP2.08
Rot. Bonds6

About (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide

(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide (PubChem CID 95776182) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
PubChem CID95776182
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
SMILESC[C@H](CC(=O)NC[C@](C)(O)c1cnn(C)c1)c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2/c1-12(13-4-6-15(18)7-5-13)8-16(22)19-11-17(2,23)14-9-20-21(3)10-14/h4-7,9-10,12,23H,8,11H2,1-3H3,(H,19,22)/t12-,17+/m1/s1
InChIKeyZKXTVMQVOKPUCL-PXAZEXFGSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide (CID 95776182) is (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide is C[C@H](CC(=O)NC[C@](C)(O)c1cnn(C)c1)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide?
The InChIKey is ZKXTVMQVOKPUCL-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-12(13-4-6-15(18)7-5-13)8-16(22)19-11-17(2,23)14-9-20-21(3)10-14/h4-7,9-10,12,23H,8,11H2,1-3H3,(H,19,22)/t12-,17+/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide?
(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide has a molecular weight of 319.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide is sourced from PubChem (CID 95776182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).