N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide

C31H35Cl2N5O3 — CID 71585882

About N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide

N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide (PubChem CID 71585882) has the molecular formula C31H35Cl2N5O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide
• PubChem CID: 71585882
• Molecular Formula: C31H35Cl2N5O3
• Molecular Weight: 596.56 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide
• SMILES: CC(=O)N1CCC(NC(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1
• InChI: InChI=1S/C31H35Cl2N5O3/c1-17(2)29-27-28(35-37(29)16-26(40)34-23-10-12-36(13-11-23)20(5)39)31(41)38(25-15-22(33)7-6-18(25)3)30(27)24-9-8-21(32)14-19(24)4/h6-9,14-15,17,23,30H,10-13,16H2,1-5H3,(H,34,40)
• InChIKey: YMJKZOBXPAXXLG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide?

The IUPAC name of N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide (CID 71585882) is N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide.

What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide?

The canonical SMILES for N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide is CC(=O)N1CCC(NC(=O)Cn2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)CC1.

What is the InChIKey of N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide?

The InChIKey is YMJKZOBXPAXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O3/c1-17(2)29-27-28(35-37(29)16-26(40)34-23-10-12-36(13-11-23)20(5)39)31(41)38(25-15-22(33)7-6-18(25)3)30(27)24-9-8-21(32)14-19(24)4/h6-9,14-15,17,23,30H,10-13,16H2,1-5H3,(H,34,40).

What are the key properties of N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide?

N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide has a molecular weight of 596.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide is sourced from PubChem (CID 71585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).