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

C24H26F2N6O4 — CID 118300665

IUPAC1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1c(C)c(-c2ccc(OCc3c(OC(F)F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C24H26F2N6O4/c1-6-34-22-15(3)21(27-30(22)4)16-10-11-19(14(2)12-16)35-13-17-18(32-24(33)31(5)28-29-32)8-7-9-20(17)36-23(25)26/h7-12,23H,6,13H2,1-5H3
InChIKeyWYRDJIUUXOJACI-UHFFFAOYSA-N
MW500.51 g/mol
LogP3.56
Rot. Bonds9

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

1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118300665) has the molecular formula C24H26F2N6O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118300665
Molecular FormulaC24H26F2N6O4
Molecular Weight500.51 g/mol
Exact Mass500.20
IUPAC Name1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1c(C)c(-c2ccc(OCc3c(OC(F)F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C24H26F2N6O4/c1-6-34-22-15(3)21(27-30(22)4)16-10-11-19(14(2)12-16)35-13-17-18(32-24(33)31(5)28-29-32)8-7-9-20(17)36-23(25)26/h7-12,23H,6,13H2,1-5H3
InChIKeyWYRDJIUUXOJACI-UHFFFAOYSA-N
XLogP3.56
TPSA98.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
5-ethoxy-1-methyl-3-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]pyrazole-4-carbaldehyde
CID 118236234
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236373
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367371
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118300665) is 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCOc1c(C)c(-c2ccc(OCc3c(OC(F)F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C.
What is the InChIKey of 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is WYRDJIUUXOJACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4/c1-6-34-22-15(3)21(27-30(22)4)16-10-11-19(14(2)12-16)35-13-17-18(32-24(33)31(5)28-29-32)8-7-9-20(17)36-23(25)26/h7-12,23H,6,13H2,1-5H3.
What are the key properties of 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 500.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118300665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).