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

C22H21F3N6O2 — CID 118236248

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2cc(C(F)(F)F)n(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H21F3N6O2/c1-13-6-5-7-18(31-21(32)30(4)27-28-31)16(13)12-33-19-9-8-15(10-14(19)2)17-11-20(22(23,24)25)29(3)26-17/h5-11H,12H2,1-4H3
InChIKeyCAKMKCRZOJOXJY-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.58
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 118236248) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID118236248
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2cc(C(F)(F)F)n(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H21F3N6O2/c1-13-6-5-7-18(31-21(32)30(4)27-28-31)16(13)12-33-19-9-8-15(10-14(19)2)17-11-20(22(23,24)25)29(3)26-17/h5-11H,12H2,1-4H3
InChIKeyCAKMKCRZOJOXJY-UHFFFAOYSA-N
XLogP3.58
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one (CID 118236248) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one is Cc1cc(-c2cc(C(F)(F)F)n(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is CAKMKCRZOJOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-6-5-7-18(31-21(32)30(4)27-28-31)16(13)12-33-19-9-8-15(10-14(19)2)17-11-20(22(23,24)25)29(3)26-17/h5-11H,12H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 458.44 g/mol, XLogP of 3.58, 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-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118236248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).