[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

C16H21N5O3S — CID 164693118

IUPAC[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESC[C@@H]1[C@H](C)N(C(=O)c2cc(-c3ccccn3)n[nH]2)CCN1S(C)(=O)=O
InChIInChI=1S/C16H21N5O3S/c1-11-12(2)21(25(3,23)24)9-8-20(11)16(22)15-10-14(18-19-15)13-6-4-5-7-17-13/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyQNVIQOYUCWFOIJ-NWDGAFQWSA-N
MW363.44 g/mol
LogP0.97
Rot. Bonds3

About [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (PubChem CID 164693118) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
PubChem CID164693118
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESC[C@@H]1[C@H](C)N(C(=O)c2cc(-c3ccccn3)n[nH]2)CCN1S(C)(=O)=O
InChIInChI=1S/C16H21N5O3S/c1-11-12(2)21(25(3,23)24)9-8-20(11)16(22)15-10-14(18-19-15)13-6-4-5-7-17-13/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyQNVIQOYUCWFOIJ-NWDGAFQWSA-N
XLogP0.97
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (CID 164693118) is [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is C[C@@H]1[C@H](C)N(C(=O)c2cc(-c3ccccn3)n[nH]2)CCN1S(C)(=O)=O.
What is the InChIKey of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is QNVIQOYUCWFOIJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-11-12(2)21(25(3,23)24)9-8-20(11)16(22)15-10-14(18-19-15)13-6-4-5-7-17-13/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 363.44 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 164693118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).