1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one

C20H22Cl2N4O3 — CID 170427080

IUPAC1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one
SMILESCOCCC(OC)C(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C20H22Cl2N4O3/c1-28-8-5-16(29-2)20(27)25-6-7-26-15(11-25)17(12-9-23-24-10-12)13-3-4-14(21)18(22)19(13)26/h3-4,9-10,16H,5-8,11H2,1-2H3,(H,23,24)
InChIKeyUJUNIVNPRJXANY-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.73
Rot. Bonds6

About 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one

1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one (PubChem CID 170427080) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one.

Molecular Properties

Compound Name1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one
PubChem CID170427080
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC Name1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one
SMILESCOCCC(OC)C(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C20H22Cl2N4O3/c1-28-8-5-16(29-2)20(27)25-6-7-26-15(11-25)17(12-9-23-24-10-12)13-3-4-14(21)18(22)19(13)26/h3-4,9-10,16H,5-8,11H2,1-2H3,(H,23,24)
InChIKeyUJUNIVNPRJXANY-UHFFFAOYSA-N
XLogP3.73
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one with MolForge

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870
1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227333
US20230391786, Example 20
CID 170426488

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one?
The IUPAC name of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one (CID 170427080) is 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one.
What is the SMILES notation for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one?
The canonical SMILES for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one is COCCC(OC)C(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one?
The InChIKey is UJUNIVNPRJXANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3/c1-28-8-5-16(29-2)20(27)25-6-7-26-15(11-25)17(12-9-23-24-10-12)13-3-4-14(21)18(22)19(13)26/h3-4,9-10,16H,5-8,11H2,1-2H3,(H,23,24).
What are the key properties of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one?
1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one has a molecular weight of 437.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2,4-dimethoxybutan-1-one is sourced from PubChem (CID 170427080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).