5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium

C19H23ClN7+ — CID 87649837

IUPAC5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium
SMILESCc1[nH]nc2ccc(-c3nnc(Cl)c([N+]45CCCCC4CNCC5)n3)cc12
InChIInChI=1S/C19H23ClN7/c1-12-15-10-13(5-6-16(15)24-23-12)18-22-19(17(20)25-26-18)27-8-3-2-4-14(27)11-21-7-9-27/h5-6,10,14,21H,2-4,7-9,11H2,1H3,(H,23,24)/q+1
InChIKeyGCBJYQSLKXJDBO-UHFFFAOYSA-N
MW384.90 g/mol
LogP2.84
Rot. Bonds2

About 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium

5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium (PubChem CID 87649837) has the molecular formula C19H23ClN7+ and a molecular weight of 384.90 g/mol. Its IUPAC name is 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium.

Molecular Properties

Compound Name5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium
PubChem CID87649837
Molecular FormulaC19H23ClN7+
Molecular Weight384.90 g/mol
Exact Mass384.17
IUPAC Name5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium
SMILESCc1[nH]nc2ccc(-c3nnc(Cl)c([N+]45CCCCC4CNCC5)n3)cc12
InChIInChI=1S/C19H23ClN7/c1-12-15-10-13(5-6-16(15)24-23-12)18-22-19(17(20)25-26-18)27-8-3-2-4-14(27)11-21-7-9-27/h5-6,10,14,21H,2-4,7-9,11H2,1H3,(H,23,24)/q+1
InChIKeyGCBJYQSLKXJDBO-UHFFFAOYSA-N
XLogP2.84
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium?
The IUPAC name of 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium (CID 87649837) is 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium.
What is the SMILES notation for 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium?
The canonical SMILES for 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium is Cc1[nH]nc2ccc(-c3nnc(Cl)c([N+]45CCCCC4CNCC5)n3)cc12.
What is the InChIKey of 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium?
The InChIKey is GCBJYQSLKXJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN7/c1-12-15-10-13(5-6-16(15)24-23-12)18-22-19(17(20)25-26-18)27-8-3-2-4-14(27)11-21-7-9-27/h5-6,10,14,21H,2-4,7-9,11H2,1H3,(H,23,24)/q+1.
What are the key properties of 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium?
5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium has a molecular weight of 384.90 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-3-(3-methyl-2H-indazol-5-yl)-1,2,4-triazin-5-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-5-ium is sourced from PubChem (CID 87649837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).