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

C24H27N7O3 — CID 140681027

IUPAC1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2nc(C)c(C=NO)c2C)cc1C
InChIInChI=1S/C24H27N7O3/c1-6-18-8-7-9-22(31-24(32)29(5)27-28-31)21(18)14-34-23-11-10-19(12-15(23)2)30-17(4)20(13-25-33)16(3)26-30/h7-13,33H,6,14H2,1-5H3
InChIKeyNGYXZMVSXJYTQZ-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.03
Rot. Bonds7

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

1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140681027) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140681027
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2nc(C)c(C=NO)c2C)cc1C
InChIInChI=1S/C24H27N7O3/c1-6-18-8-7-9-22(31-24(32)29(5)27-28-31)21(18)14-34-23-11-10-19(12-15(23)2)30-17(4)20(13-25-33)16(3)26-30/h7-13,33H,6,14H2,1-5H3
InChIKeyNGYXZMVSXJYTQZ-UHFFFAOYSA-N
XLogP3.03
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118236523
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
CID 123885797
1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 123768391
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
5-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]pyridine-2-carbonitrile
CID 121331389
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236353
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 140681027) is 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2nc(C)c(C=NO)c2C)cc1C.
What is the InChIKey of 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is NGYXZMVSXJYTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-6-18-8-7-9-22(31-24(32)29(5)27-28-31)21(18)14-34-23-11-10-19(12-15(23)2)30-17(4)20(13-25-33)16(3)26-30/h7-13,33H,6,14H2,1-5H3.
What are the key properties of 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 461.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140681027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).