2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C16H13Cl2N5O — CID 170426894

IUPAC2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCNC1
InChIInChI=1S/C16H13Cl2N5O/c17-10-5-12(24-4-1-19)14-13(9-6-21-22-7-9)11-8-20-2-3-23(11)16(14)15(10)18/h5-7,20H,2-4,8H2,(H,21,22)
InChIKeyQTQGCZHFTPGKPC-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.34
Rot. Bonds3

About 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170426894) has the molecular formula C16H13Cl2N5O and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170426894
Molecular FormulaC16H13Cl2N5O
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCNC1
InChIInChI=1S/C16H13Cl2N5O/c17-10-5-12(24-4-1-19)14-13(9-6-21-22-7-9)11-8-20-2-3-23(11)16(14)15(10)18/h5-7,20H,2-4,8H2,(H,21,22)
InChIKeyQTQGCZHFTPGKPC-UHFFFAOYSA-N
XLogP3.34
TPSA78.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US20230391786, Example 70
CID 170426739
US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 338
CID 170426775
US20230391786, Example 288
CID 170426842

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170426894) is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCNC1.
What is the InChIKey of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is QTQGCZHFTPGKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O/c17-10-5-12(24-4-1-19)14-13(9-6-21-22-7-9)11-8-20-2-3-23(11)16(14)15(10)18/h5-7,20H,2-4,8H2,(H,21,22).
What are the key properties of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 362.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170426894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).