4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C31H30ClN9O — CID 135242167

About 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 135242167) has the molecular formula C31H30ClN9O and a molecular weight of 580.10 g/mol. Its IUPAC name is 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 135242167
• Molecular Formula: C31H30ClN9O
• Molecular Weight: 580.10 g/mol
• Exact Mass: 579.23
• IUPAC Name: 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: CN(C)[C@H](C(=O)N1CCN(c2ccc(-c3nc(-c4ccn(C)c4)cn4ncc(C#N)c34)cn2)CC1)c1cccc(Cl)c1
• InChI: InChI=1S/C31H30ClN9O/c1-37(2)30(21-5-4-6-25(32)15-21)31(42)40-13-11-39(12-14-40)27-8-7-22(17-34-27)28-29-24(16-33)18-35-41(29)20-26(36-28)23-9-10-38(3)19-23/h4-10,15,17-20,30H,11-14H2,1-3H3/t30-/m0/s1
• InChIKey: HGHXLFBKMYRURJ-PMERELPUSA-N
• XLogP: 4.27
• TPSA: 98.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.10
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 135242167) is 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is CN(C)[C@H](C(=O)N1CCN(c2ccc(-c3nc(-c4ccn(C)c4)cn4ncc(C#N)c34)cn2)CC1)c1cccc(Cl)c1.

What is the InChIKey of 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is HGHXLFBKMYRURJ-PMERELPUSA-N. The full InChI is InChI=1S/C31H30ClN9O/c1-37(2)30(21-5-4-6-25(32)15-21)31(42)40-13-11-39(12-14-40)27-8-7-22(17-34-27)28-29-24(16-33)18-35-41(29)20-26(36-28)23-9-10-38(3)19-23/h4-10,15,17-20,30H,11-14H2,1-3H3/t30-/m0/s1.

What are the key properties of 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 580.10 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 135242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).