4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C37H35ClN4O4 — CID 3304212

About 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3304212) has the molecular formula C37H35ClN4O4 and a molecular weight of 635.16 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 3304212
• Molecular Formula: C37H35ClN4O4
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.23
• IUPAC Name: 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C37H35ClN4O4/c1-24-32(36(43)41(39(24)3)28-17-11-7-12-18-28)34(33-25(2)40(4)42(37(33)44)29-19-13-8-14-20-29)27-21-30(38)35(31(22-27)45-5)46-23-26-15-9-6-10-16-26/h6-22,34H,23H2,1-5H3
• InChIKey: PLJAOTOQHWMXJH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 72.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3304212) is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1OCc1ccccc1.

What is the InChIKey of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is PLJAOTOQHWMXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O4/c1-24-32(36(43)41(39(24)3)28-17-11-7-12-18-28)34(33-25(2)40(4)42(37(33)44)29-19-13-8-14-20-29)27-21-30(38)35(31(22-27)45-5)46-23-26-15-9-6-10-16-26/h6-22,34H,23H2,1-5H3.

What are the key properties of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 635.16 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3304212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).