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

C27H26N6O2 — CID 66573649

IUPAC1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
SMILESCOc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)CC2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N6O2/c1-18-4-8-20(9-5-18)24-16-25(21-10-6-19(2)7-11-21)33(29-24)26(34)17-32-27(28-30-31-32)22-12-14-23(35-3)15-13-22/h4-15,25H,16-17H2,1-3H3
InChIKeyVLWCEAVFPAMCOW-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.34
Rot. Bonds6

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

1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone (PubChem CID 66573649) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
PubChem CID66573649
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone
SMILESCOc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)CC2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N6O2/c1-18-4-8-20(9-5-18)24-16-25(21-10-6-19(2)7-11-21)33(29-24)26(34)17-32-27(28-30-31-32)22-12-14-23(35-3)15-13-22/h4-15,25H,16-17H2,1-3H3
InChIKeyVLWCEAVFPAMCOW-UHFFFAOYSA-N
XLogP4.34
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone (CID 66573649) is 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone is COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)CC2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
The InChIKey is VLWCEAVFPAMCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-18-4-8-20(9-5-18)24-16-25(21-10-6-19(2)7-11-21)33(29-24)26(34)17-32-27(28-30-31-32)22-12-14-23(35-3)15-13-22/h4-15,25H,16-17H2,1-3H3.
What are the key properties of 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone?
1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone has a molecular weight of 466.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-(4-methoxyphenyl)tetrazol-1-yl]ethanone is sourced from PubChem (CID 66573649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).