ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate

C26H25N5O4 — CID 46349668

IUPACethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1
InChIInChI=1S/C26H25N5O4/c1-3-35-26(34)17-8-10-18(11-9-17)27-23(32)16-30-24-14-21(28-31(24)13-12-25(30)33)20-15-29(2)22-7-5-4-6-19(20)22/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,27,32)
InChIKeyXYFCYQBPKWMGRK-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.59
Rot. Bonds6

About ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate (PubChem CID 46349668) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate
PubChem CID46349668
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Nameethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1
InChIInChI=1S/C26H25N5O4/c1-3-35-26(34)17-8-10-18(11-9-17)27-23(32)16-30-24-14-21(28-31(24)13-12-25(30)33)20-15-29(2)22-7-5-4-6-19(20)22/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,27,32)
InChIKeyXYFCYQBPKWMGRK-UHFFFAOYSA-N
XLogP3.59
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate (CID 46349668) is ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate?
The InChIKey is XYFCYQBPKWMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-3-35-26(34)17-8-10-18(11-9-17)27-23(32)16-30-24-14-21(28-31(24)13-12-25(30)33)20-15-29(2)22-7-5-4-6-19(20)22/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,27,32).
What are the key properties of ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate has a molecular weight of 471.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 46349668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).