1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C17H13Cl2N7O2 — CID 170795222

IUPAC1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESO=C(On1cncn1)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C17H13Cl2N7O2/c18-12-2-1-11-14(10-5-21-22-6-10)13-7-24(3-4-25(13)16(11)15(12)19)17(27)28-26-9-20-8-23-26/h1-2,5-6,8-9H,3-4,7H2,(H,21,22)
InChIKeyVSWKBZJRNKCKAE-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.99
Rot. Bonds2

About 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170795222) has the molecular formula C17H13Cl2N7O2 and a molecular weight of 418.24 g/mol. Its IUPAC name is 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Name1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170795222
Molecular FormulaC17H13Cl2N7O2
Molecular Weight418.24 g/mol
Exact Mass417.05
IUPAC Name1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESO=C(On1cncn1)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C17H13Cl2N7O2/c18-12-2-1-11-14(10-5-21-22-6-10)13-7-24(3-4-25(13)16(11)15(12)19)17(27)28-26-9-20-8-23-26/h1-2,5-6,8-9H,3-4,7H2,(H,21,22)
InChIKeyVSWKBZJRNKCKAE-UHFFFAOYSA-N
XLogP2.99
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate with MolForge

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Related Compounds

US20230391786, Example 20
CID 170426488
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CID 170426549
US20230391786, Example 328
CID 170426577
US20230391786, Example 311
CID 170426708
US20230391786, Example 297
CID 170426718
US20230391786, Example 8
CID 170426767
US20230391786, Example 155
CID 170426879
US20230391786, Example 182
CID 170426891
US20230391786, Example 26
CID 170426949
US20230391786, Example 111
CID 170427013
US20230391786, Example 266
CID 170427031
US20230391786, Example 321
CID 170427044

Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170795222) is 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is O=C(On1cncn1)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is VSWKBZJRNKCKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N7O2/c18-12-2-1-11-14(10-5-21-22-6-10)13-7-24(3-4-25(13)16(11)15(12)19)17(27)28-26-9-20-8-23-26/h1-2,5-6,8-9H,3-4,7H2,(H,21,22).
What are the key properties of 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazol-1-yl 6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170795222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).