1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C23H24F2N6O3 — CID 118236264

IUPAC1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(OC(F)F)c2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H24F2N6O3/c1-13-7-6-8-18(31-23(32)30(5)27-28-31)17(13)12-33-19-10-9-16(11-14(19)2)20-15(3)21(29(4)26-20)34-22(24)25/h6-11,22H,12H2,1-5H3
InChIKeyHUHYEURQBHXGPI-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118236264) has the molecular formula C23H24F2N6O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118236264
Molecular FormulaC23H24F2N6O3
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC Name1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(OC(F)F)c2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H24F2N6O3/c1-13-7-6-8-18(31-23(32)30(5)27-28-31)17(13)12-33-19-10-9-16(11-14(19)2)20-15(3)21(29(4)26-20)34-22(24)25/h6-11,22H,12H2,1-5H3
InChIKeyHUHYEURQBHXGPI-UHFFFAOYSA-N
XLogP3.47
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-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-[[6-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]oxymethyl]phenyl]tetrazol-5-one
CID 117674869
1-[2-[[6-(4,5-Difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 117674990
1-[2-[[4-(4-Fluoro-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 117724675
1-[3-Cyclopropyl-2-[[4-(6-ethylpyridin-2-yl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 117810660
1-[3-Ethyl-2-[[4-(6-ethylpyridin-2-yl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 117810791

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118236264) is 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2nn(C)c(OC(F)F)c2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is HUHYEURQBHXGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3/c1-13-7-6-8-18(31-23(32)30(5)27-28-31)17(13)12-33-19-10-9-16(11-14(19)2)20-15(3)21(29(4)26-20)34-22(24)25/h6-11,22H,12H2,1-5H3.
What are the key properties of 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 470.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[5-(difluoromethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).