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

C22H23ClN6O3S — CID 118290445

IUPAC1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(-n2nnn(C)c2=O)cccc1S(C)=O
InChIInChI=1S/C22H23ClN6O3S/c1-13-11-15(20-14(2)21(23)27(3)24-20)9-10-18(13)32-12-16-17(7-6-8-19(16)33(5)31)29-22(30)28(4)25-26-29/h6-11H,12H2,1-5H3
InChIKeyZDXOBASJHXAEHR-UHFFFAOYSA-N
MW486.99 g/mol
LogP2.95
Rot. Bonds6

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

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one (PubChem CID 118290445) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one
PubChem CID118290445
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(-n2nnn(C)c2=O)cccc1S(C)=O
InChIInChI=1S/C22H23ClN6O3S/c1-13-11-15(20-14(2)21(23)27(3)24-20)9-10-18(13)32-12-16-17(7-6-8-19(16)33(5)31)29-22(30)28(4)25-26-29/h6-11H,12H2,1-5H3
InChIKeyZDXOBASJHXAEHR-UHFFFAOYSA-N
XLogP2.95
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236373
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174760226
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118290429
1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118300665
1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122413878
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one (CID 118290445) is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(-n2nnn(C)c2=O)cccc1S(C)=O.
What is the InChIKey of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one?
The InChIKey is ZDXOBASJHXAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-13-11-15(20-14(2)21(23)27(3)24-20)9-10-18(13)32-12-16-17(7-6-8-19(16)33(5)31)29-22(30)28(4)25-26-29/h6-11H,12H2,1-5H3.
What are the key properties of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one has a molecular weight of 486.99 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118290445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).