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

C25H22N6O2 — CID 66573485

IUPAC1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
SMILESCOc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C25H22N6O2/c1-33-21-14-12-20(13-15-21)25-26-28-29-30(25)17-24(32)31-23(19-10-6-3-7-11-19)16-22(27-31)18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3
InChIKeyXWQSJFHWEVTSNC-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.73
Rot. Bonds6

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

1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone (PubChem CID 66573485) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
PubChem CID66573485
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
SMILESCOc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C25H22N6O2/c1-33-21-14-12-20(13-15-21)25-26-28-29-30(25)17-24(32)31-23(19-10-6-3-7-11-19)16-22(27-31)18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3
InChIKeyXWQSJFHWEVTSNC-UHFFFAOYSA-N
XLogP3.73
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone (CID 66573485) is 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone is COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
The InChIKey is XWQSJFHWEVTSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-33-21-14-12-20(13-15-21)25-26-28-29-30(25)17-24(32)31-23(19-10-6-3-7-11-19)16-22(27-31)18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3.
What are the key properties of 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone has a molecular weight of 438.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone is sourced from PubChem (CID 66573485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).