1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C22H23ClN6O2S — CID 118236493

IUPAC1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCSc1c(C)c(-c2ccc(OCc3c(Cl)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C22H23ClN6O2S/c1-13-11-15(20-14(2)21(32-5)27(3)24-20)9-10-19(13)31-12-16-17(23)7-6-8-18(16)29-22(30)28(4)25-26-29/h6-11H,12H2,1-5H3
InChIKeyZZANGTFEUIMESS-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118236493) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118236493
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCSc1c(C)c(-c2ccc(OCc3c(Cl)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C22H23ClN6O2S/c1-13-11-15(20-14(2)21(32-5)27(3)24-20)9-10-19(13)31-12-16-17(23)7-6-8-18(16)29-22(30)28(4)25-26-29/h6-11H,12H2,1-5H3
InChIKeyZZANGTFEUIMESS-UHFFFAOYSA-N
XLogP3.94
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118290429
1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236373
1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 121336359
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one
CID 118290445
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-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 154473115
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118300665

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118236493) is 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CSc1c(C)c(-c2ccc(OCc3c(Cl)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C.
What is the InChIKey of 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is ZZANGTFEUIMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-13-11-15(20-14(2)21(32-5)27(3)24-20)9-10-19(13)31-12-16-17(23)7-6-8-18(16)29-22(30)28(4)25-26-29/h6-11H,12H2,1-5H3.
What are the key properties of 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 470.99 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).