1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile

C16H22N6O — CID 97008199

About 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile

1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile (PubChem CID 97008199) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile
• PubChem CID: 97008199
• Molecular Formula: C16H22N6O
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.19
• IUPAC Name: 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile
• SMILES: Cc1cnc(CN(C)[C@H]2CCN(CCn3cc(C#N)cn3)C2)o1
• InChI: InChI=1S/C16H22N6O/c1-13-8-18-16(23-13)12-20(2)15-3-4-21(11-15)5-6-22-10-14(7-17)9-19-22/h8-10,15H,3-6,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: HVAWYERCIYUHEH-HNNXBMFYSA-N
• XLogP: 1.26
• TPSA: 74.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile (CID 97008199) is 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile is Cc1cnc(CN(C)[C@H]2CCN(CCn3cc(C#N)cn3)C2)o1.

What is the InChIKey of 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile?

The InChIKey is HVAWYERCIYUHEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-13-8-18-16(23-13)12-20(2)15-3-4-21(11-15)5-6-22-10-14(7-17)9-19-22/h8-10,15H,3-6,11-12H2,1-2H3/t15-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile?

1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 97008199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).