2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one

C18H25N5O — CID 125000040

IUPAC2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCn1cc(-c2nccnc2[C@H]2CCCN(C(=O)C(C)(C)C)C2)cn1
InChIInChI=1S/C18H25N5O/c1-18(2,3)17(24)23-9-5-6-13(12-23)15-16(20-8-7-19-15)14-10-21-22(4)11-14/h7-8,10-11,13H,5-6,9,12H2,1-4H3/t13-/m0/s1
InChIKeyRSZOGKGQACICAH-ZDUSSCGKSA-N
MW327.43 g/mol
LogP2.63
Rot. Bonds2

About 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 125000040) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
PubChem CID125000040
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCn1cc(-c2nccnc2[C@H]2CCCN(C(=O)C(C)(C)C)C2)cn1
InChIInChI=1S/C18H25N5O/c1-18(2,3)17(24)23-9-5-6-13(12-23)15-16(20-8-7-19-15)14-10-21-22(4)11-14/h7-8,10-11,13H,5-6,9,12H2,1-4H3/t13-/m0/s1
InChIKeyRSZOGKGQACICAH-ZDUSSCGKSA-N
XLogP2.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one (CID 125000040) is 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one is Cn1cc(-c2nccnc2[C@H]2CCCN(C(=O)C(C)(C)C)C2)cn1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RSZOGKGQACICAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O/c1-18(2,3)17(24)23-9-5-6-13(12-23)15-16(20-8-7-19-15)14-10-21-22(4)11-14/h7-8,10-11,13H,5-6,9,12H2,1-4H3/t13-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 125000040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).