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

C21H21FN6O2 — CID 118236622

IUPAC1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cc(C)n(C)n2)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H21FN6O2/c1-13-10-15(18-11-14(2)26(3)23-18)8-9-20(13)30-12-16-17(22)6-5-7-19(16)28-21(29)27(4)24-25-28/h5-11H,12H2,1-4H3
InChIKeyGEQDWKXBBODUBP-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.70
Rot. Bonds5

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

1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 118236622) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID118236622
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cc(C)n(C)n2)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H21FN6O2/c1-13-10-15(18-11-14(2)26(3)23-18)8-9-20(13)30-12-16-17(22)6-5-7-19(16)28-21(29)27(4)24-25-28/h5-11H,12H2,1-4H3
InChIKeyGEQDWKXBBODUBP-UHFFFAOYSA-N
XLogP2.70
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 118236622) is 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cc(C)n(C)n2)ccc1OCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is GEQDWKXBBODUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-13-10-15(18-11-14(2)26(3)23-18)8-9-20(13)30-12-16-17(22)6-5-7-19(16)28-21(29)27(4)24-25-28/h5-11H,12H2,1-4H3.
What are the key properties of 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 408.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).