2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

C29H29Cl2N5O3 — CID 71585278

About 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71585278) has the molecular formula C29H29Cl2N5O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

• Compound Name: 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
• PubChem CID: 71585278
• Molecular Formula: C29H29Cl2N5O3
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.16
• IUPAC Name: 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
• SMILES: COc1ccc(CN)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O
• InChI: InChI=1S/C29H29Cl2N5O3/c1-15(2)26-24-25(33-36(26)22-11-17(13-32)6-9-23(22)39-5)29(38)35(19-12-21(31)28(37)34(4)14-19)27(24)20-8-7-18(30)10-16(20)3/h6-12,14-15,27H,13,32H2,1-5H3
• InChIKey: DLKYKILDEXFUBY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 95.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

The IUPAC name of 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71585278) is 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

What is the SMILES notation for 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

The canonical SMILES for 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is COc1ccc(CN)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O.

What is the InChIKey of 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

The InChIKey is DLKYKILDEXFUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3/c1-15(2)26-24-25(33-36(26)22-11-17(13-32)6-9-23(22)39-5)29(38)35(19-12-21(31)28(37)34(4)14-19)27(24)20-8-7-18(30)10-16(20)3/h6-12,14-15,27H,13,32H2,1-5H3.

What are the key properties of 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 566.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71585278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).