1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C22H23FN6O4 — CID 142292728

IUPAC1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccn(COCF)n2)cc1C
InChIInChI=1S/C22H23FN6O4/c1-15-11-16(18-9-10-28(24-18)14-32-13-23)7-8-20(15)33-12-17-19(5-4-6-21(17)31-3)29-22(30)27(2)25-26-29/h4-11H,12-14H2,1-3H3
InChIKeyGQRBVFWQXTZMKZ-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.63
Rot. Bonds9

About 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 142292728) has the molecular formula C22H23FN6O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID142292728
Molecular FormulaC22H23FN6O4
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccn(COCF)n2)cc1C
InChIInChI=1S/C22H23FN6O4/c1-15-11-16(18-9-10-28(24-18)14-32-13-23)7-8-20(15)33-12-17-19(5-4-6-21(17)31-3)29-22(30)27(2)25-26-29/h4-11H,12-14H2,1-3H3
InChIKeyGQRBVFWQXTZMKZ-UHFFFAOYSA-N
XLogP2.63
TPSA98.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-[[4-(1-butylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236245
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236326
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368291
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 121464179
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 142292728) is 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccn(COCF)n2)cc1C.
What is the InChIKey of 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is GQRBVFWQXTZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-15-11-16(18-9-10-28(24-18)14-32-13-23)7-8-20(15)33-12-17-19(5-4-6-21(17)31-3)29-22(30)27(2)25-26-29/h4-11H,12-14H2,1-3H3.
What are the key properties of 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 454.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 142292728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).