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

C26H22ClN7O3 — CID 41242121

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

(E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 41242121) has the molecular formula C26H22ClN7O3 and a molecular weight of 515.96 g/mol. Its IUPAC name is (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 41242121
• Molecular Formula: C26H22ClN7O3
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.15
• IUPAC Name: (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C26H22ClN7O3/c1-16-11-23(31-24(35)10-8-17-7-9-21(36-2)22(12-17)37-3)34(32-16)26-20-14-30-33(25(20)28-15-29-26)19-6-4-5-18(27)13-19/h4-15H,1-3H3,(H,31,35)/b10-8+
• InChIKey: QQLXSHVFAIEDHV-CSKARUKUSA-N
• XLogP: 4.63
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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 (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 41242121) is (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC.

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

The InChIKey is QQLXSHVFAIEDHV-CSKARUKUSA-N. The full InChI is InChI=1S/C26H22ClN7O3/c1-16-11-23(31-24(35)10-8-17-7-9-21(36-2)22(12-17)37-3)34(32-16)26-20-14-30-33(25(20)28-15-29-26)19-6-4-5-18(27)13-19/h4-15H,1-3H3,(H,31,35)/b10-8+.

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

(E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 515.96 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 41242121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).