5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide

C30H29ClN6O5 — CID 59376310

About 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide

5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide (PubChem CID 59376310) has the molecular formula C30H29ClN6O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide
• PubChem CID: 59376310
• Molecular Formula: C30H29ClN6O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.19
• IUPAC Name: 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide
• SMILES: COc1ccc(Cn2cc(NC(=O)c3cc(Cl)ccc3OC)c(-c3nn(C)c(=O)n3Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C30H29ClN6O5/c1-35-30(39)37(17-20-7-12-23(41-3)13-8-20)28(34-35)27-25(32-29(38)24-15-21(31)9-14-26(24)42-4)18-36(33-27)16-19-5-10-22(40-2)11-6-19/h5-15,18H,16-17H2,1-4H3,(H,32,38)
• InChIKey: SVOUCQROJMQWRT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide?

The IUPAC name of 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide (CID 59376310) is 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide?

The canonical SMILES for 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide is COc1ccc(Cn2cc(NC(=O)c3cc(Cl)ccc3OC)c(-c3nn(C)c(=O)n3Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide?

The InChIKey is SVOUCQROJMQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O5/c1-35-30(39)37(17-20-7-12-23(41-3)13-8-20)28(34-35)27-25(32-29(38)24-15-21(31)9-14-26(24)42-4)18-36(33-27)16-19-5-10-22(40-2)11-6-19/h5-15,18H,16-17H2,1-4H3,(H,32,38).

What are the key properties of 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide?

5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide has a molecular weight of 589.05 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[1-[(4-methoxyphenyl)methyl]-3-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-3-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 59376310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).