3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline

C22H18N10 — CID 141456415

IUPAC3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline
SMILESCn1cc(-c2cnc3ccc(Cc4nc5n[nH]nc5nc4-c4cnn(C)c4)cc3c2)cn1
InChIInChI=1S/C22H18N10/c1-31-11-16(9-24-31)15-7-14-5-13(3-4-18(14)23-8-15)6-19-20(17-10-25-32(2)12-17)27-22-21(26-19)28-30-29-22/h3-5,7-12H,6H2,1-2H3,(H,26,27,28,29,30)
InChIKeyMVNYHQNHQHEYQH-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.69
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline

3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline (PubChem CID 141456415) has the molecular formula C22H18N10 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline
PubChem CID141456415
Molecular FormulaC22H18N10
Molecular Weight422.46 g/mol
Exact Mass422.17
IUPAC Name3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline
SMILESCn1cc(-c2cnc3ccc(Cc4nc5n[nH]nc5nc4-c4cnn(C)c4)cc3c2)cn1
InChIInChI=1S/C22H18N10/c1-31-11-16(9-24-31)15-7-14-5-13(3-4-18(14)23-8-15)6-19-20(17-10-25-32(2)12-17)27-22-21(26-19)28-30-29-22/h3-5,7-12H,6H2,1-2H3,(H,26,27,28,29,30)
InChIKeyMVNYHQNHQHEYQH-UHFFFAOYSA-N
XLogP2.69
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline (CID 141456415) is 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline is Cn1cc(-c2cnc3ccc(Cc4nc5n[nH]nc5nc4-c4cnn(C)c4)cc3c2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline?
The InChIKey is MVNYHQNHQHEYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N10/c1-31-11-16(9-24-31)15-7-14-5-13(3-4-18(14)23-8-15)6-19-20(17-10-25-32(2)12-17)27-22-21(26-19)28-30-29-22/h3-5,7-12H,6H2,1-2H3,(H,26,27,28,29,30).
What are the key properties of 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline?
3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline has a molecular weight of 422.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline is sourced from PubChem (CID 141456415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).