1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

C18H26N6O — CID 125012361

IUPAC1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCNc1nccnc1C[C@@H]1CCCN(C(=O)CCCn2cccn2)C1
InChIInChI=1S/C18H26N6O/c1-19-18-16(20-8-9-21-18)13-15-5-2-10-23(14-15)17(25)6-3-11-24-12-4-7-22-24/h4,7-9,12,15H,2-3,5-6,10-11,13-14H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyVWYCZBPGRBPVLO-HNNXBMFYSA-N
MW342.45 g/mol
LogP1.98
Rot. Bonds7

About 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 125012361) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID125012361
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCNc1nccnc1C[C@@H]1CCCN(C(=O)CCCn2cccn2)C1
InChIInChI=1S/C18H26N6O/c1-19-18-16(20-8-9-21-18)13-15-5-2-10-23(14-15)17(25)6-3-11-24-12-4-7-22-24/h4,7-9,12,15H,2-3,5-6,10-11,13-14H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyVWYCZBPGRBPVLO-HNNXBMFYSA-N
XLogP1.98
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125021173
3-amino-1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 110113301
1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124991653
[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 125008934
2-(2-fluorophenyl)-1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125003518
1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110119236
2-(2-methoxyphenyl)-1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 110113252
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124980355
2-(3-fluorophenyl)-1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124964415
(4,4-difluorocyclohexyl)-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 110113321
[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110113209
(2-ethoxy-3-pyridinyl)-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 124956924

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (CID 125012361) is 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is CNc1nccnc1C[C@@H]1CCCN(C(=O)CCCn2cccn2)C1.
What is the InChIKey of 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is VWYCZBPGRBPVLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-19-18-16(20-8-9-21-18)13-15-5-2-10-23(14-15)17(25)6-3-11-24-12-4-7-22-24/h4,7-9,12,15H,2-3,5-6,10-11,13-14H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 125012361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).