2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine

C16H23N5O2S — CID 124986244

IUPAC2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine
SMILESCC(C)n1cc(-c2cnc([C@H]3CCCN(S(C)(=O)=O)C3)cn2)cn1
InChIInChI=1S/C16H23N5O2S/c1-12(2)21-11-14(7-19-21)16-9-17-15(8-18-16)13-5-4-6-20(10-13)24(3,22)23/h7-9,11-13H,4-6,10H2,1-3H3/t13-/m0/s1
InChIKeyNXDZRVCMQVWQJI-ZDUSSCGKSA-N
MW349.46 g/mol
LogP2.06
Rot. Bonds4

About 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine

2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine (PubChem CID 124986244) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine.

Molecular Properties

Compound Name2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine
PubChem CID124986244
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine
SMILESCC(C)n1cc(-c2cnc([C@H]3CCCN(S(C)(=O)=O)C3)cn2)cn1
InChIInChI=1S/C16H23N5O2S/c1-12(2)21-11-14(7-19-21)16-9-17-15(8-18-16)13-5-4-6-20(10-13)24(3,22)23/h7-9,11-13H,4-6,10H2,1-3H3/t13-/m0/s1
InChIKeyNXDZRVCMQVWQJI-ZDUSSCGKSA-N
XLogP2.06
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine?
The IUPAC name of 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine (CID 124986244) is 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine.
What is the SMILES notation for 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine?
The canonical SMILES for 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine is CC(C)n1cc(-c2cnc([C@H]3CCCN(S(C)(=O)=O)C3)cn2)cn1.
What is the InChIKey of 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine?
The InChIKey is NXDZRVCMQVWQJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-12(2)21-11-14(7-19-21)16-9-17-15(8-18-16)13-5-4-6-20(10-13)24(3,22)23/h7-9,11-13H,4-6,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine?
2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine has a molecular weight of 349.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(1-propan-2-ylpyrazol-4-yl)pyrazine is sourced from PubChem (CID 124986244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).