1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one

C27H32N6O2Si — CID 123885797

IUPAC1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1OCc1c(C#C[Si](C)(C)C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C27H32N6O2Si/c1-18-16-23(32-21(4)19(2)20(3)28-32)12-13-26(18)35-17-24-22(14-15-36(6,7)8)10-9-11-25(24)33-27(34)31(5)29-30-33/h9-13,16H,17H2,1-8H3
InChIKeyWRGJVXMAWCXYIC-UHFFFAOYSA-N
MW500.68 g/mol
LogP4.19
Rot. Bonds5

About 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one

1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one (PubChem CID 123885797) has the molecular formula C27H32N6O2Si and a molecular weight of 500.68 g/mol. Its IUPAC name is 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
PubChem CID123885797
Molecular FormulaC27H32N6O2Si
Molecular Weight500.68 g/mol
Exact Mass500.24
IUPAC Name1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1OCc1c(C#C[Si](C)(C)C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C27H32N6O2Si/c1-18-16-23(32-21(4)19(2)20(3)28-32)12-13-26(18)35-17-24-22(14-15-36(6,7)8)10-9-11-25(24)33-27(34)31(5)29-30-33/h9-13,16H,17H2,1-8H3
InChIKeyWRGJVXMAWCXYIC-UHFFFAOYSA-N
XLogP4.19
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 118236523
1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
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1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140681027
1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 123768391
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
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CID 90262136
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CID 118236387
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
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5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one (CID 123885797) is 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one is Cc1cc(-n2nc(C)c(C)c2C)ccc1OCc1c(C#C[Si](C)(C)C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one?
The InChIKey is WRGJVXMAWCXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2Si/c1-18-16-23(32-21(4)19(2)20(3)28-32)12-13-26(18)35-17-24-22(14-15-36(6,7)8)10-9-11-25(24)33-27(34)31(5)29-30-33/h9-13,16H,17H2,1-8H3.
What are the key properties of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one?
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one has a molecular weight of 500.68 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 123885797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).