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

C22H23FN6O2S — CID 118244007

IUPAC1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCSc1c(C)c(-c2ccc(OCc3c(F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C22H23FN6O2S/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
InChIKeyQQIODFHQPRKGHE-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.42
Rot. Bonds6

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

1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 118244007) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID118244007
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCSc1c(C)c(-c2ccc(OCc3c(F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C22H23FN6O2S/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
InChIKeyQQIODFHQPRKGHE-UHFFFAOYSA-N
XLogP3.42
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 118244007) is 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is CSc1c(C)c(-c2ccc(OCc3c(F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C.
What is the InChIKey of 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is QQIODFHQPRKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/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-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 454.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).