ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate

C22H26N6O5 — CID 24791916

IUPACethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1
InChIInChI=1S/C22H26N6O5/c1-4-33-22(31)26-11-9-25(10-12-26)20(29)14-27-21(30)19-13-18(24-28(19)15(2)23-27)16-5-7-17(32-3)8-6-16/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyVPKDKJSPEMLYNU-UHFFFAOYSA-N
MW454.49 g/mol
LogP1.18
Rot. Bonds5

About ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 24791916) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate
PubChem CID24791916
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Nameethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1
InChIInChI=1S/C22H26N6O5/c1-4-33-22(31)26-11-9-25(10-12-26)20(29)14-27-21(30)19-13-18(24-28(19)15(2)23-27)16-5-7-17(32-3)8-6-16/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyVPKDKJSPEMLYNU-UHFFFAOYSA-N
XLogP1.18
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate (CID 24791916) is ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is VPKDKJSPEMLYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-4-33-22(31)26-11-9-25(10-12-26)20(29)14-27-21(30)19-13-18(24-28(19)15(2)23-27)16-5-7-17(32-3)8-6-16/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 24791916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).