(2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate

C39H31ClN4O5 — CID 50886860

About (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate

(2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate (PubChem CID 50886860) has the molecular formula C39H31ClN4O5 and a molecular weight of 671.15 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
• PubChem CID: 50886860
• Molecular Formula: C39H31ClN4O5
• Molecular Weight: 671.15 g/mol
• Exact Mass: 670.20
• IUPAC Name: (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(C(=O)OCc3ccccc3Cl)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
• InChI: InChI=1S/C39H31ClN4O5/c1-24-34(37(45)43(41-24)29-15-5-3-6-16-29)36(35-25(2)42-44(38(35)46)30-17-7-4-8-18-30)33-21-20-32(49-33)26-13-11-14-27(22-26)39(47)48-23-28-12-9-10-19-31(28)40/h3-22,36,41-42H,23H2,1-2H3
• InChIKey: IZQDBVNEPZEZPJ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.15
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?

The IUPAC name of (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate (CID 50886860) is (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate.

What is the SMILES notation for (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?

The canonical SMILES for (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(C(=O)OCc3ccccc3Cl)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O.

What is the InChIKey of (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?

The InChIKey is IZQDBVNEPZEZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN4O5/c1-24-34(37(45)43(41-24)29-15-5-3-6-16-29)36(35-25(2)42-44(38(35)46)30-17-7-4-8-18-30)33-21-20-32(49-33)26-13-11-14-27(22-26)39(47)48-23-28-12-9-10-19-31(28)40/h3-22,36,41-42H,23H2,1-2H3.

What are the key properties of (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?

(2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate has a molecular weight of 671.15 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).