1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one

C20H17F3N6O2 — CID 142723539

IUPAC1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1ccn(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H17F3N6O2/c1-13-6-5-9-16(29-19(30)27(2)25-26-29)14(13)12-31-18-10-11-28(24-18)17-8-4-3-7-15(17)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyANJDTJJPOMXISL-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.06
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 142723539) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
PubChem CID142723539
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1ccn(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H17F3N6O2/c1-13-6-5-9-16(29-19(30)27(2)25-26-29)14(13)12-31-18-10-11-28(24-18)17-8-4-3-7-15(17)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyANJDTJJPOMXISL-UHFFFAOYSA-N
XLogP3.06
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 71769204
1-methyl-4-[3-methyl-2-[[1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 121382162
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-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 175441280
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103
1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 140803655
1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409259
1-methyl-4-[3-methyl-2-[(2,3,5,6-tetrafluoro-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121381109
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one (CID 142723539) is 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1ccn(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is ANJDTJJPOMXISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-13-6-5-9-16(29-19(30)27(2)25-26-29)14(13)12-31-18-10-11-28(24-18)17-8-4-3-7-15(17)20(21,22)23/h3-11H,12H2,1-2H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 430.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 142723539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).