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

C24H28N6O3 — CID 118236371

IUPAC1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2nn(C)c(OC)c2C)cc1C
InChIInChI=1S/C24H28N6O3/c1-7-17-9-8-10-20(30-24(31)29(5)26-27-30)19(17)14-33-21-12-11-18(13-15(21)2)22-16(3)23(32-6)28(4)25-22/h8-13H,7,14H2,1-6H3
InChIKeyZPTKGGQZHFFGGC-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.13
Rot. Bonds7

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

1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118236371) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118236371
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2nn(C)c(OC)c2C)cc1C
InChIInChI=1S/C24H28N6O3/c1-7-17-9-8-10-20(30-24(31)29(5)26-27-30)19(17)14-33-21-12-11-18(13-15(21)2)22-16(3)23(32-6)28(4)25-22/h8-13H,7,14H2,1-6H3
InChIKeyZPTKGGQZHFFGGC-UHFFFAOYSA-N
XLogP3.13
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118236371) is 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2nn(C)c(OC)c2C)cc1C.
What is the InChIKey of 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is ZPTKGGQZHFFGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-7-17-9-8-10-20(30-24(31)29(5)26-27-30)19(17)14-33-21-12-11-18(13-15(21)2)22-16(3)23(32-6)28(4)25-22/h8-13H,7,14H2,1-6H3.
What are the key properties of 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 448.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).