(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C26H22ClN7O4 — CID 136604032

About (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 136604032) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 136604032
• Molecular Formula: C26H22ClN7O4
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.14
• IUPAC Name: (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C\C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C26H22ClN7O4/c1-15-11-22(29-23(35)10-8-16-7-9-20(37-2)21(12-16)38-3)34(32-15)26-30-24-19(25(36)31-26)14-28-33(24)18-6-4-5-17(27)13-18/h4-14H,1-3H3,(H,29,35)(H,30,31,36)/b10-8-
• InChIKey: IYLYVPMMNSYUTR-NTMALXAHSA-N
• XLogP: 3.93
• TPSA: 128.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 136604032) is (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C\C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)cc1OC.

What is the InChIKey of (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is IYLYVPMMNSYUTR-NTMALXAHSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c1-15-11-22(29-23(35)10-8-16-7-9-20(37-2)21(12-16)38-3)34(32-15)26-30-24-19(25(36)31-26)14-28-33(24)18-6-4-5-17(27)13-18/h4-14H,1-3H3,(H,29,35)(H,30,31,36)/b10-8-.

What are the key properties of (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 531.96 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136604032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).