(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C26H24Cl2N2O4 — CID 3520550

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 3520550) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
• PubChem CID: 3520550
• Molecular Formula: C26H24Cl2N2O4
• Molecular Weight: 499.39 g/mol
• Exact Mass: 498.11
• IUPAC Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
• SMILES: Cc1cc2oc(=O)cc(COC(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)c2cc1C(C)C
• InChI: InChI=1S/C26H24Cl2N2O4/c1-14(2)19-11-20-18(10-23(31)34-22(20)9-15(19)3)13-33-26(32)24-16(4)29-30(25(24)28)12-17-7-5-6-8-21(17)27/h5-11,14H,12-13H2,1-4H3
• InChIKey: VXHWLRGRMKQVNV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 74.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?

The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 3520550) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?

The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3c(C)nn(Cc4ccccc4Cl)c3Cl)c2cc1C(C)C.

What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?

The InChIKey is VXHWLRGRMKQVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-14(2)19-11-20-18(10-23(31)34-22(20)9-15(19)3)13-33-26(32)24-16(4)29-30(25(24)28)12-17-7-5-6-8-21(17)27/h5-11,14H,12-13H2,1-4H3.

What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 499.39 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3520550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).