1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one

C26H26N6O3S — CID 166196899

About 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one (PubChem CID 166196899) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
• PubChem CID: 166196899
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
• SMILES: Cc1cc2oc(=O)cc(CSc3nnnn3-c3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1C(C)C
• InChI: InChI=1S/C26H26N6O3S/c1-15(2)20-13-21-18(12-23(33)35-22(21)11-16(20)3)14-36-26-27-28-29-31(26)24-17(4)30(5)32(25(24)34)19-9-7-6-8-10-19/h6-13,15H,14H2,1-5H3
• InChIKey: CXNHPZUMNIGGEQ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 100.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?

The IUPAC name of 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one (CID 166196899) is 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one.

What is the SMILES notation for 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?

The canonical SMILES for 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one is Cc1cc2oc(=O)cc(CSc3nnnn3-c3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1C(C)C.

What is the InChIKey of 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?

The InChIKey is CXNHPZUMNIGGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-15(2)20-13-21-18(12-23(33)35-22(21)11-16(20)3)14-36-26-27-28-29-31(26)24-17(4)30(5)32(25(24)34)19-9-7-6-8-10-19/h6-13,15H,14H2,1-5H3.

What are the key properties of 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?

1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 502.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 166196899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).