1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C22H21F3N6O3 — CID 118236326

IUPAC1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1C
InChIInChI=1S/C22H21F3N6O3/c1-13-10-14(16-11-20(22(23,24)25)29(2)26-16)8-9-18(13)34-12-15-17(6-5-7-19(15)33-4)31-21(32)30(3)27-28-31/h5-11H,12H2,1-4H3
InChIKeyXZRCJZUFOHVWQA-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.28
Rot. Bonds6

About 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118236326) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118236326
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1C
InChIInChI=1S/C22H21F3N6O3/c1-13-10-14(16-11-20(22(23,24)25)29(2)26-16)8-9-18(13)34-12-15-17(6-5-7-19(15)33-4)31-21(32)30(3)27-28-31/h5-11H,12H2,1-4H3
InChIKeyXZRCJZUFOHVWQA-UHFFFAOYSA-N
XLogP3.28
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118236326) is 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1C.
What is the InChIKey of 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is XZRCJZUFOHVWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-13-10-14(16-11-20(22(23,24)25)29(2)26-16)8-9-18(13)34-12-15-17(6-5-7-19(15)33-4)31-21(32)30(3)27-28-31/h5-11H,12H2,1-4H3.
What are the key properties of 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 474.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).