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

C22H22ClN5O3 — CID 135827042

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

propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135827042) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135827042
• Molecular Formula: C22H22ClN5O3
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.14
• IUPAC Name: propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C22H22ClN5O3/c1-3-11-30-21(29)19-14(2)24-22-25-26-27-28(22)20(19)15-8-6-9-17(12-15)31-13-16-7-4-5-10-18(16)23/h4-10,12,20H,3,11,13H2,1-2H3,(H,24,25,27)
• InChIKey: XOFALIZWUFPFKX-UHFFFAOYSA-N
• XLogP: 4.15
• 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	439.90
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135827042) is propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OCc2ccccc2Cl)c1.

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

The InChIKey is XOFALIZWUFPFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-3-11-30-21(29)19-14(2)24-22-25-26-27-28(22)20(19)15-8-6-9-17(12-15)31-13-16-7-4-5-10-18(16)23/h4-10,12,20H,3,11,13H2,1-2H3,(H,24,25,27).

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

propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135827042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).