2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C26H24N6O2 — CID 66573543

IUPAC2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)CC2c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N6O2/c1-18-8-10-20(11-9-18)24-16-23(19-6-4-3-5-7-19)28-32(24)25(33)17-31-26(27-29-30-31)21-12-14-22(34-2)15-13-21/h3-15,24H,16-17H2,1-2H3
InChIKeyRQOVMRKVLGIOJY-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.04
Rot. Bonds6

About 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66573543) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66573543
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)CC2c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N6O2/c1-18-8-10-20(11-9-18)24-16-23(19-6-4-3-5-7-19)28-32(24)25(33)17-31-26(27-29-30-31)21-12-14-22(34-2)15-13-21/h3-15,24H,16-17H2,1-2H3
InChIKeyRQOVMRKVLGIOJY-UHFFFAOYSA-N
XLogP4.04
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 66573543) is 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)CC2c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RQOVMRKVLGIOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-18-8-10-20(11-9-18)24-16-23(19-6-4-3-5-7-19)28-32(24)25(33)17-31-26(27-29-30-31)21-12-14-22(34-2)15-13-21/h3-15,24H,16-17H2,1-2H3.
What are the key properties of 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 452.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66573543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).