2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone

C23H24N6O — CID 95060230

IUPAC2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCCC2)cc1
InChIInChI=1S/C23H24N6O/c1-17-9-11-19(12-10-17)20-15-21(18-7-3-2-4-8-18)29-23(24-25-26-29)28(20)16-22(30)27-13-5-6-14-27/h2-4,7-12,15,21H,5-6,13-14,16H2,1H3/t21-/m0/s1
InChIKeyFBBXWAOYSHOKJZ-NRFANRHFSA-N
MW400.49 g/mol
LogP3.05
Rot. Bonds4

About 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 95060230) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID95060230
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCCC2)cc1
InChIInChI=1S/C23H24N6O/c1-17-9-11-19(12-10-17)20-15-21(18-7-3-2-4-8-18)29-23(24-25-26-29)28(20)16-22(30)27-13-5-6-14-27/h2-4,7-12,15,21H,5-6,13-14,16H2,1H3/t21-/m0/s1
InChIKeyFBBXWAOYSHOKJZ-NRFANRHFSA-N
XLogP3.05
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 95060230) is 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FBBXWAOYSHOKJZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N6O/c1-17-9-11-19(12-10-17)20-15-21(18-7-3-2-4-8-18)29-23(24-25-26-29)28(20)16-22(30)27-13-5-6-14-27/h2-4,7-12,15,21H,5-6,13-14,16H2,1H3/t21-/m0/s1.
What are the key properties of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 400.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 95060230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).