ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C20H21N5O3 — CID 68939279

About ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 68939279) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• PubChem CID: 68939279
• Molecular Formula: C20H21N5O3
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.16
• IUPAC Name: ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3cccc(CO)c3)nc1-2
• InChI: InChI=1S/C20H21N5O3/c1-3-28-19(27)17-15-8-7-13-10-21-20(23-16(13)18(15)25(2)24-17)22-14-6-4-5-12(9-14)11-26/h4-6,9-10,26H,3,7-8,11H2,1-2H3,(H,21,22,23)
• InChIKey: BQUGORJVDAJVBJ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 68939279) is ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

What is the SMILES notation for ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3cccc(CO)c3)nc1-2.

What is the InChIKey of ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

The InChIKey is BQUGORJVDAJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-28-19(27)17-15-8-7-13-10-21-20(23-16(13)18(15)25(2)24-17)22-14-6-4-5-12(9-14)11-26/h4-6,9-10,26H,3,7-8,11H2,1-2H3,(H,21,22,23).

What are the key properties of ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?

ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68939279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).