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

C23H23F3N6O2 — CID 118236523

IUPAC1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1OCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H23F3N6O2/c1-13-11-17(31-16(4)14(2)15(3)27-31)9-10-21(13)34-12-18-19(23(24,25)26)7-6-8-20(18)32-22(33)30(5)28-29-32/h6-11H,12H2,1-5H3
InChIKeyMBBMDYQNHABTPB-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.98
Rot. Bonds5

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

1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 118236523) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID118236523
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1OCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H23F3N6O2/c1-13-11-17(31-16(4)14(2)15(3)27-31)9-10-21(13)34-12-18-19(23(24,25)26)7-6-8-20(18)32-22(33)30(5)28-29-32/h6-11H,12H2,1-5H3
InChIKeyMBBMDYQNHABTPB-UHFFFAOYSA-N
XLogP3.98
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
CID 123885797
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118965581
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-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409265
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236326
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136

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-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (CID 118236523) is 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)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-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is Cc1cc(-n2nc(C)c(C)c2C)ccc1OCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is MBBMDYQNHABTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-13-11-17(31-16(4)14(2)15(3)27-31)9-10-21(13)34-12-18-19(23(24,25)26)7-6-8-20(18)32-22(33)30(5)28-29-32/h6-11H,12H2,1-5H3.
What are the key properties of 1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 472.47 g/mol, XLogP of 3.98, 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-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 118236523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).