1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C22H23FN6O2 — CID 118236236

IUPAC1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(C)c2C)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H23FN6O2/c1-13-11-16(21-14(2)15(3)27(4)24-21)9-10-20(13)31-12-17-18(23)7-6-8-19(17)29-22(30)28(5)25-26-29/h6-11H,12H2,1-5H3
InChIKeyGCWXMEZINQRDQB-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.01
Rot. Bonds5

About 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118236236) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118236236
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(C)c2C)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H23FN6O2/c1-13-11-16(21-14(2)15(3)27(4)24-21)9-10-20(13)31-12-17-18(23)7-6-8-19(17)29-22(30)28(5)25-26-29/h6-11H,12H2,1-5H3
InChIKeyGCWXMEZINQRDQB-UHFFFAOYSA-N
XLogP3.01
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118236236) is 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-c2nn(C)c(C)c2C)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is GCWXMEZINQRDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-11-16(21-14(2)15(3)27(4)24-21)9-10-20(13)31-12-17-18(23)7-6-8-19(17)29-22(30)28(5)25-26-29/h6-11H,12H2,1-5H3.
What are the key properties of 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 422.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).