2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one

C31H30ClN5O2 — CID 20717696

About 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one

2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717696) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 20717696
• Molecular Formula: C31H30ClN5O2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CCN(CCOC)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3c2nc(C)c(-c2ccccc2)c3=O)c(C)c1
• InChI: InChI=1S/C31H30ClN5O2/c1-5-36(17-18-39-4)23-15-16-26(20(2)19-23)34-29-28(24-13-9-10-14-25(24)32)35-37-30(29)33-21(3)27(31(37)38)22-11-7-6-8-12-22/h6-16,19H,5,17-18H2,1-4H3/b34-29-
• InChIKey: JPENPCBWSHLGDZ-BNIPGBBVSA-N
• XLogP: 6.04
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one (CID 20717696) is 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one is CCN(CCOC)c1ccc(/N=C2/C(c3ccccc3Cl)=Nn3c2nc(C)c(-c2ccccc2)c3=O)c(C)c1.

What is the InChIKey of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is JPENPCBWSHLGDZ-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H30ClN5O2/c1-5-36(17-18-39-4)23-15-16-26(20(2)19-23)34-29-28(24-13-9-10-14-25(24)32)35-37-30(29)33-21(3)27(31(37)38)22-11-7-6-8-12-22/h6-16,19H,5,17-18H2,1-4H3/b34-29-.

What are the key properties of 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one?

2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 540.07 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).