3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole

C17H19F2N5O3S — CID 46379754

IUPAC3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1c(S(=O)(=O)N2CCN(Cc3noc4ccccc34)CC2)cnn1C(F)F
InChIInChI=1S/C17H19F2N5O3S/c1-12-16(10-20-24(12)17(18)19)28(25,26)23-8-6-22(7-9-23)11-14-13-4-2-3-5-15(13)27-21-14/h2-5,10,17H,6-9,11H2,1H3
InChIKeyBHZIZJSFYGOEAU-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.23
Rot. Bonds5

About 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole

3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 46379754) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID46379754
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC Name3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1c(S(=O)(=O)N2CCN(Cc3noc4ccccc34)CC2)cnn1C(F)F
InChIInChI=1S/C17H19F2N5O3S/c1-12-16(10-20-24(12)17(18)19)28(25,26)23-8-6-22(7-9-23)11-14-13-4-2-3-5-15(13)27-21-14/h2-5,10,17H,6-9,11H2,1H3
InChIKeyBHZIZJSFYGOEAU-UHFFFAOYSA-N
XLogP2.23
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441219
4-[3-[1-(Difluoromethyl) pyrazol-4-yl]-1-(2-fluorophenyl)sulfonyl-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628342
4-[1-(Benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628479
4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628562
US10745401, Example 30
CID 146343555
US10745401, Example 43
CID 146343567
4-[1-[1-(Difluoromethyl)-3-methyl-pyrazol-4-yl]sulfonylpyrrolo [3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628389
US10745401, Example 96
CID 146343520
US10745401, Example 17
CID 146343546
US10745401, Example 159
CID 146343686
US10745401, Example 156
CID 146343701
US10745401, Example 130
CID 146641091

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole (CID 46379754) is 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole is Cc1c(S(=O)(=O)N2CCN(Cc3noc4ccccc34)CC2)cnn1C(F)F.
What is the InChIKey of 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is BHZIZJSFYGOEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c1-12-16(10-20-24(12)17(18)19)28(25,26)23-8-6-22(7-9-23)11-14-13-4-2-3-5-15(13)27-21-14/h2-5,10,17H,6-9,11H2,1H3.
What are the key properties of 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 411.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 46379754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).