[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C16H22F3N5O4S — CID 51571118

IUPAC[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)c(C)n1
InChIInChI=1S/C16H22F3N5O4S/c1-3-22-10-13(11(2)21-22)29(27,28)23-8-4-5-12(9-23)14(25)24-15(26,6-7-20-24)16(17,18)19/h7,10,12,26H,3-6,8-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyVPJSUTRZBAGHIW-SWLSCSKDSA-N
MW437.44 g/mol
LogP1.08
Rot. Bonds4

About [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 51571118) has the molecular formula C16H22F3N5O4S and a molecular weight of 437.44 g/mol. Its IUPAC name is [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID51571118
Molecular FormulaC16H22F3N5O4S
Molecular Weight437.44 g/mol
Exact Mass437.13
IUPAC Name[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)c(C)n1
InChIInChI=1S/C16H22F3N5O4S/c1-3-22-10-13(11(2)21-22)29(27,28)23-8-4-5-12(9-23)14(25)24-15(26,6-7-20-24)16(17,18)19/h7,10,12,26H,3-6,8-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyVPJSUTRZBAGHIW-SWLSCSKDSA-N
XLogP1.08
TPSA108.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 51571118) is [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)c(C)n1.
What is the InChIKey of [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is VPJSUTRZBAGHIW-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22F3N5O4S/c1-3-22-10-13(11(2)21-22)29(27,28)23-8-4-5-12(9-23)14(25)24-15(26,6-7-20-24)16(17,18)19/h7,10,12,26H,3-6,8-9H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 437.44 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 51571118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).