(3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine

C12H19F2N3O2S — CID 51853628

IUPAC(3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C12H19F2N3O2S/c1-8-5-4-6-16(7-8)20(18,19)11-9(2)15-17(10(11)3)12(13)14/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyRZFCJQVJMHOYDO-QMMMGPOBSA-N
MW307.37 g/mol
LogP2.32
Rot. Bonds3

About (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine

(3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine (PubChem CID 51853628) has the molecular formula C12H19F2N3O2S and a molecular weight of 307.37 g/mol. Its IUPAC name is (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
PubChem CID51853628
Molecular FormulaC12H19F2N3O2S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name(3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C12H19F2N3O2S/c1-8-5-4-6-16(7-8)20(18,19)11-9(2)15-17(10(11)3)12(13)14/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyRZFCJQVJMHOYDO-QMMMGPOBSA-N
XLogP2.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine (CID 51853628) is (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
The InChIKey is RZFCJQVJMHOYDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2N3O2S/c1-8-5-4-6-16(7-8)20(18,19)11-9(2)15-17(10(11)3)12(13)14/h8,12H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine?
(3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine has a molecular weight of 307.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 51853628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).