1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C22H24N6O3 — CID 118236360

IUPAC1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2ccc(C)n2)c(C)c1C
InChIInChI=1S/C22H24N6O3/c1-14-11-12-27(23-14)18-9-10-20(16(3)15(18)2)31-13-17-19(7-6-8-21(17)30-5)28-22(29)26(4)24-25-28/h6-12H,13H2,1-5H3
InChIKeyPEFMGFRSTAJRIG-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.66
Rot. Bonds6

About 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 118236360) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID118236360
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2ccc(C)n2)c(C)c1C
InChIInChI=1S/C22H24N6O3/c1-14-11-12-27(23-14)18-9-10-20(16(3)15(18)2)31-13-17-19(7-6-8-21(17)30-5)28-22(29)26(4)24-25-28/h6-12H,13H2,1-5H3
InChIKeyPEFMGFRSTAJRIG-UHFFFAOYSA-N
XLogP2.66
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 118236360) is 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2ccc(C)n2)c(C)c1C.
What is the InChIKey of 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is PEFMGFRSTAJRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-11-12-27(23-14)18-9-10-20(16(3)15(18)2)31-13-17-19(7-6-8-21(17)30-5)28-22(29)26(4)24-25-28/h6-12H,13H2,1-5H3.
What are the key properties of 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 420.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).