2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline

C32H37N9O — CID 147698554

About 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline

2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline (PubChem CID 147698554) has the molecular formula C32H37N9O and a molecular weight of 563.71 g/mol. Its IUPAC name is 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline.

Molecular Properties

• Compound Name: 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline
• PubChem CID: 147698554
• Molecular Formula: C32H37N9O
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.31
• IUPAC Name: 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline
• SMILES: COCCN1CCC(n2cc(Cc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(-c5cnn(C)c5)cc3)CC4)cn2)CC1
• InChI: InChI=1S/C32H37N9O/c1-38-21-26(19-34-38)23-4-6-24(7-5-23)32-30-28(37-39(32)2)9-8-25-18-33-29(36-31(25)30)16-22-17-35-41(20-22)27-10-12-40(13-11-27)14-15-42-3/h4-7,17-21,27H,8-16H2,1-3H3
• InChIKey: GSKABXUWOZIBNO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 91.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?

The IUPAC name of 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline (CID 147698554) is 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline.

What is the SMILES notation for 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?

The canonical SMILES for 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline is COCCN1CCC(n2cc(Cc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(-c5cnn(C)c5)cc3)CC4)cn2)CC1.

What is the InChIKey of 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?

The InChIKey is GSKABXUWOZIBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O/c1-38-21-26(19-34-38)23-4-6-24(7-5-23)32-30-28(37-39(32)2)9-8-25-18-33-29(36-31(25)30)16-22-17-35-41(20-22)27-10-12-40(13-11-27)14-15-42-3/h4-7,17-21,27H,8-16H2,1-3H3.

What are the key properties of 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline?

2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline has a molecular weight of 563.71 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazoline is sourced from PubChem (CID 147698554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).