2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile

C18H18Cl2N6O2 — CID 170610118

About 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile

2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile (PubChem CID 170610118) has the molecular formula C18H18Cl2N6O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
• PubChem CID: 170610118
• Molecular Formula: C18H18Cl2N6O2
• Molecular Weight: 421.29 g/mol
• Exact Mass: 420.09
• IUPAC Name: 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile
• SMILES: N#CCNc1cc(Cl)c(Cl)c2c1c(C1=CNNC1)c1n2CCN(C(=O)CO)C1
• InChI: InChI=1S/C18H18Cl2N6O2/c19-11-5-12(22-2-1-21)16-15(10-6-23-24-7-10)13-8-25(14(28)9-27)3-4-26(13)18(16)17(11)20/h5-6,22-24,27H,2-4,7-9H2
• InChIKey: YKKHYKDMABTRAP-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 105.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.29
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?

The IUPAC name of 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile (CID 170610118) is 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile.

What is the SMILES notation for 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?

The canonical SMILES for 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile is N#CCNc1cc(Cl)c(Cl)c2c1c(C1=CNNC1)c1n2CCN(C(=O)CO)C1.

What is the InChIKey of 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?

The InChIKey is YKKHYKDMABTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O2/c19-11-5-12(22-2-1-21)16-15(10-6-23-24-7-10)13-8-25(14(28)9-27)3-4-26(13)18(16)17(11)20/h5-6,22-24,27H,2-4,7-9H2.

What are the key properties of 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile?

2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile has a molecular weight of 421.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-2-(2-hydroxyacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]amino]acetonitrile is sourced from PubChem (CID 170610118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).