3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one

C27H24N2O5 — CID 5302903

About 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one

3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one (PubChem CID 5302903) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
• PubChem CID: 5302903
• Molecular Formula: C27H24N2O5
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17
• IUPAC Name: 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
• SMILES: COc1ccc(-c2[nH]nc3c2C(c2ccc(OCc4ccccc4)c(OC)c2)CC(=O)O3)cc1
• InChI: InChI=1S/C27H24N2O5/c1-31-20-11-8-18(9-12-20)26-25-21(15-24(30)34-27(25)29-28-26)19-10-13-22(23(14-19)32-2)33-16-17-6-4-3-5-7-17/h3-14,21H,15-16H2,1-2H3,(H,28,29)
• InChIKey: JAAKGQIMXQTCMK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 82.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?

The IUPAC name of 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one (CID 5302903) is 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?

The canonical SMILES for 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one is COc1ccc(-c2[nH]nc3c2C(c2ccc(OCc4ccccc4)c(OC)c2)CC(=O)O3)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?

The InChIKey is JAAKGQIMXQTCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-31-20-11-8-18(9-12-20)26-25-21(15-24(30)34-27(25)29-28-26)19-10-13-22(23(14-19)32-2)33-16-17-6-4-3-5-7-17/h3-14,21H,15-16H2,1-2H3,(H,28,29).

What are the key properties of 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?

3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one has a molecular weight of 456.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one is sourced from PubChem (CID 5302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).