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Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C25H25N9O2 — CID 162650614

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C25H25N9O2/c1-3-36-24(35)20-14-26-23-19(15-28-33(23)18-7-5-4-6-8-18)22(20)32-11-9-31(10-12-32)21-13-17(2)30-25-27-16-29-34(21)25/h4-8,13-16H,3,9-12H2,1-2H3
InChIKeyBACCRCXTBPNBJP-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.67
Rot. Bonds5

About Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162650614) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound NameEthyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162650614
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Nameethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C25H25N9O2/c1-3-36-24(35)20-14-26-23-19(15-28-33(23)18-7-5-4-6-8-18)22(20)32-11-9-31(10-12-32)21-13-17(2)30-25-27-16-29-34(21)25/h4-8,13-16H,3,9-12H2,1-2H3
InChIKeyBACCRCXTBPNBJP-UHFFFAOYSA-N
XLogP2.67
TPSA106.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 162650614) is ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C)nc3ncnn23)CC1.
What is the InChIKey of Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is BACCRCXTBPNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-3-36-24(35)20-14-26-23-19(15-28-33(23)18-7-5-4-6-8-18)22(20)32-11-9-31(10-12-32)21-13-17(2)30-25-27-16-29-34(21)25/h4-8,13-16H,3,9-12H2,1-2H3.
What are the key properties of Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162650614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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