2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C20H16Cl2N8O2 — CID 170426915

IUPAC2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCn1cnc(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)n1
InChIInChI=1S/C20H16Cl2N8O2/c1-28-10-24-19(27-28)20(31)29-3-4-30-13(9-29)15(11-7-25-26-8-11)16-14(32-5-2-23)6-12(21)17(22)18(16)30/h6-8,10H,3-5,9H2,1H3,(H,25,26)
InChIKeyBGICQOVTXLHPGR-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.03
Rot. Bonds4

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

2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170426915) has the molecular formula C20H16Cl2N8O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170426915
Molecular FormulaC20H16Cl2N8O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC Name2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCn1cnc(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)n1
InChIInChI=1S/C20H16Cl2N8O2/c1-28-10-24-19(27-28)20(31)29-3-4-30-13(9-29)15(11-7-25-26-8-11)16-14(32-5-2-23)6-12(21)17(22)18(16)30/h6-8,10H,3-5,9H2,1H3,(H,25,26)
InChIKeyBGICQOVTXLHPGR-UHFFFAOYSA-N
XLogP3.03
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Related Compounds

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CID 170426894
US20230391786, Example 89
CID 170426933
US20230391786, Example 290
CID 170426991
US20230391786, Example 153
CID 170426998
US20230391786, Example 232
CID 170427005
US20230391786, Example 91
CID 170427073
US20230391786, Example 287
CID 170427078
US20230391786, Example 281
CID 170427085
US20230391786, Example 294
CID 170427090

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170426915) is 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is Cn1cnc(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)n1.
What is the InChIKey of 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is BGICQOVTXLHPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N8O2/c1-28-10-24-19(27-28)20(31)29-3-4-30-13(9-29)15(11-7-25-26-8-11)16-14(32-5-2-23)6-12(21)17(22)18(16)30/h6-8,10H,3-5,9H2,1H3,(H,25,26).
What are the key properties of 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 471.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(1-methyl-1,2,4-triazole-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170426915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).