6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27N5O4 — CID 55736313

About 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 55736313) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 55736313
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCN(CC1COc2ccccc2O1)C(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C
• InChI: InChI=1S/C23H27N5O4/c1-4-27(12-16-13-31-19-7-5-6-8-20(19)32-16)21(29)10-9-17-14(2)26-23-18(22(24)30)11-25-28(23)15(17)3/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H2,24,30)
• InChIKey: JNWRRKVAPFUFQG-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 55736313) is 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN(CC1COc2ccccc2O1)C(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C.

What is the InChIKey of 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JNWRRKVAPFUFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-27(12-16-13-31-19-7-5-6-8-20(19)32-16)21(29)10-9-17-14(2)26-23-18(22(24)30)11-25-28(23)15(17)3/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H2,24,30).

What are the key properties of 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 55736313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).