1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole

C13H15FN2 — CID 143730060

IUPAC1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole
SMILESC[C@@H](F)[C@@H](C)c1ccccc1-n1cccn1
InChIInChI=1S/C13H15FN2/c1-10(11(2)14)12-6-3-4-7-13(12)16-9-5-8-15-16/h3-11H,1-2H3/t10-,11-/m1/s1
InChIKeyBUGNUCOQNRFMIH-GHMZBOCLSA-N
MW218.28 g/mol
LogP3.33
Rot. Bonds3

About 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole

1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole (PubChem CID 143730060) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole
PubChem CID143730060
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole
SMILESC[C@@H](F)[C@@H](C)c1ccccc1-n1cccn1
InChIInChI=1S/C13H15FN2/c1-10(11(2)14)12-6-3-4-7-13(12)16-9-5-8-15-16/h3-11H,1-2H3/t10-,11-/m1/s1
InChIKeyBUGNUCOQNRFMIH-GHMZBOCLSA-N
XLogP3.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole?
The IUPAC name of 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole (CID 143730060) is 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole.
What is the SMILES notation for 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole?
The canonical SMILES for 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole is C[C@@H](F)[C@@H](C)c1ccccc1-n1cccn1.
What is the InChIKey of 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole?
The InChIKey is BUGNUCOQNRFMIH-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H15FN2/c1-10(11(2)14)12-6-3-4-7-13(12)16-9-5-8-15-16/h3-11H,1-2H3/t10-,11-/m1/s1.
What are the key properties of 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole?
1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole has a molecular weight of 218.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3R)-3-fluorobutan-2-yl]phenyl]pyrazole is sourced from PubChem (CID 143730060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).