2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide

C21H22N8O2 — CID 138591375

IUPAC2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4nn3)o2)CC1
InChIInChI=1S/C21H22N8O2/c1-27-5-7-29(8-6-27)21-22-12-18(31-21)20(30)24-19-10-15-9-14(3-4-17(15)25-26-19)16-11-23-28(2)13-16/h3-4,9-13H,5-8H2,1-2H3,(H,24,26,30)
InChIKeyPZQFQQZASSLHSS-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.02
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide

2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide (PubChem CID 138591375) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide
PubChem CID138591375
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4nn3)o2)CC1
InChIInChI=1S/C21H22N8O2/c1-27-5-7-29(8-6-27)21-22-12-18(31-21)20(30)24-19-10-15-9-14(3-4-17(15)25-26-19)16-11-23-28(2)13-16/h3-4,9-13H,5-8H2,1-2H3,(H,24,26,30)
InChIKeyPZQFQQZASSLHSS-UHFFFAOYSA-N
XLogP2.02
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide (CID 138591375) is 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide is CN1CCN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4nn3)o2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is PZQFQQZASSLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-27-5-7-29(8-6-27)21-22-12-18(31-21)20(30)24-19-10-15-9-14(3-4-17(15)25-26-19)16-11-23-28(2)13-16/h3-4,9-13H,5-8H2,1-2H3,(H,24,26,30).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide?
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 138591375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).