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

C23H23F3N6O2 — CID 118002003

IUPAC1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1C
InChIInChI=1S/C23H23F3N6O2/c1-5-15-7-6-8-19(32-22(33)31(4)28-29-32)17(15)13-34-20-10-9-16(11-14(20)2)18-12-21(23(24,25)26)30(3)27-18/h6-12H,5,13H2,1-4H3
InChIKeyRWSZIOFAXZSABZ-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.84
Rot. Bonds6

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

1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118002003) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118002003
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1C
InChIInChI=1S/C23H23F3N6O2/c1-5-15-7-6-8-19(32-22(33)31(4)28-29-32)17(15)13-34-20-10-9-16(11-14(20)2)18-12-21(23(24,25)26)30(3)27-18/h6-12H,5,13H2,1-4H3
InChIKeyRWSZIOFAXZSABZ-UHFFFAOYSA-N
XLogP3.84
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[1-(3-Fluoro-4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 89876317
1-Methyl-4-[3-methyl-2-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 89881212
1-(2-{[1-(4-trifluoromethoxyphenyl)-1H-pyrazole-3-yl]oxymethyl}-3-methylphenyl)-4-methyl-1,4-dihydrotetrazole-5-one
CID 89881293
1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90261994
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262001
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262012
1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 90262014
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262021
1-methyl-4-[3-methyl-2-[[2-methyl-4-[C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 90262114
1-Methyl-4-[3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]oxymethyl]phenyl]tetrazol-5-one
CID 117674869
1-[2-[[6-(3-Fluoro-4-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117674901
1-[2-[[6-(4-Fluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117674935

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118002003) is 1-[3-ethyl-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-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1C.
What is the InChIKey of 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RWSZIOFAXZSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-5-15-7-6-8-19(32-22(33)31(4)28-29-32)17(15)13-34-20-10-9-16(11-14(20)2)18-12-21(23(24,25)26)30(3)27-18/h6-12H,5,13H2,1-4H3.
What are the key properties of 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 472.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).