4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole

C17H23FN2OS — CID 163474995

IUPAC4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole
SMILESC[C@H](CC[S@@](=O)C(C)(C)C)c1ccc(-c2cn[nH]c2)cc1F
InChIInChI=1S/C17H23FN2OS/c1-12(7-8-22(21)17(2,3)4)15-6-5-13(9-16(15)18)14-10-19-20-11-14/h5-6,9-12H,7-8H2,1-4H3,(H,19,20)/t12-,22-/m1/s1
InChIKeyBZRWRGVCNFTJPY-VERVWZFWSA-N
MW322.45 g/mol
LogP4.26
Rot. Bonds5

About 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole

4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole (PubChem CID 163474995) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole
PubChem CID163474995
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole
SMILESC[C@H](CC[S@@](=O)C(C)(C)C)c1ccc(-c2cn[nH]c2)cc1F
InChIInChI=1S/C17H23FN2OS/c1-12(7-8-22(21)17(2,3)4)15-6-5-13(9-16(15)18)14-10-19-20-11-14/h5-6,9-12H,7-8H2,1-4H3,(H,19,20)/t12-,22-/m1/s1
InChIKeyBZRWRGVCNFTJPY-VERVWZFWSA-N
XLogP4.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole?
The IUPAC name of 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole (CID 163474995) is 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole.
What is the SMILES notation for 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole?
The canonical SMILES for 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole is C[C@H](CC[S@@](=O)C(C)(C)C)c1ccc(-c2cn[nH]c2)cc1F.
What is the InChIKey of 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole?
The InChIKey is BZRWRGVCNFTJPY-VERVWZFWSA-N. The full InChI is InChI=1S/C17H23FN2OS/c1-12(7-8-22(21)17(2,3)4)15-6-5-13(9-16(15)18)14-10-19-20-11-14/h5-6,9-12H,7-8H2,1-4H3,(H,19,20)/t12-,22-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole?
4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole has a molecular weight of 322.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-[(R)-tert-butylsulfinyl]butan-2-yl]-3-fluorophenyl]-1H-pyrazole is sourced from PubChem (CID 163474995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).