2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C28H26ClN7O — CID 53046462

IUPAC2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1C(c2ccc(Cl)cc2)=CC(c2ccccc2)n2nnnc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H26ClN7O/c29-23-13-11-22(12-14-23)25-19-26(21-7-3-1-4-8-21)36-28(30-31-32-36)35(25)20-27(37)34-17-15-33(16-18-34)24-9-5-2-6-10-24/h1-14,19,26H,15-18,20H2
InChIKeyRLSQDPFCPQJFBS-UHFFFAOYSA-N
MW512.02 g/mol
LogP4.13
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 53046462) has the molecular formula C28H26ClN7O and a molecular weight of 512.02 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID53046462
Molecular FormulaC28H26ClN7O
Molecular Weight512.02 g/mol
Exact Mass511.19
IUPAC Name2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1C(c2ccc(Cl)cc2)=CC(c2ccccc2)n2nnnc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H26ClN7O/c29-23-13-11-22(12-14-23)25-19-26(21-7-3-1-4-8-21)36-28(30-31-32-36)35(25)20-27(37)34-17-15-33(16-18-34)24-9-5-2-6-10-24/h1-14,19,26H,15-18,20H2
InChIKeyRLSQDPFCPQJFBS-UHFFFAOYSA-N
XLogP4.13
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.02
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046539
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 53046460
2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 95060189
2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 95060279
2-[(7R)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060131
2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046425
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 95060283
2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060371
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046537
2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 53214294
2-[7-(4-chlorophenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53046598
N-cyclopentyl-2-(5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl)acetamide
CID 53046416

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 53046462) is 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1C(c2ccc(Cl)cc2)=CC(c2ccccc2)n2nnnc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is RLSQDPFCPQJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O/c29-23-13-11-22(12-14-23)25-19-26(21-7-3-1-4-8-21)36-28(30-31-32-36)35(25)20-27(37)34-17-15-33(16-18-34)24-9-5-2-6-10-24/h1-14,19,26H,15-18,20H2.
What are the key properties of 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 512.02 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53046462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).