prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C23H23N5O3 — CID 135805544

About prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805544) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805544
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C23H23N5O3/c1-4-12-30-22(29)20-16(3)24-23-25-26-27-28(23)21(20)18-6-5-7-19(13-18)31-14-17-10-8-15(2)9-11-17/h4-11,13,21H,1,12,14H2,2-3H3,(H,24,25,27)
• InChIKey: XEKUMVYHASEWTM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805544) is prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OCc2ccc(C)cc2)c1.

What is the InChIKey of prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is XEKUMVYHASEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-4-12-30-22(29)20-16(3)24-23-25-26-27-28(23)21(20)18-6-5-7-19(13-18)31-14-17-10-8-15(2)9-11-17/h4-11,13,21H,1,12,14H2,2-3H3,(H,24,25,27).

What are the key properties of prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).