1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one

C20H20ClN5O2 — CID 118451363

IUPAC1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=C(\ON)c1c(C2CC2)cccc1-n1nnn(C)c1=O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5O2/c1-12(14-5-3-6-15(21)11-14)19(28-22)18-16(13-9-10-13)7-4-8-17(18)26-20(27)25(2)23-24-26/h3-8,11,13H,9-10,22H2,1-2H3/b19-12+
InChIKeyJAMSZXUUSNXQTD-XDHOZWIPSA-N
MW397.87 g/mol
LogP3.28
Rot. Bonds5

About 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one

1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (PubChem CID 118451363) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
PubChem CID118451363
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=C(\ON)c1c(C2CC2)cccc1-n1nnn(C)c1=O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5O2/c1-12(14-5-3-6-15(21)11-14)19(28-22)18-16(13-9-10-13)7-4-8-17(18)26-20(27)25(2)23-24-26/h3-8,11,13H,9-10,22H2,1-2H3/b19-12+
InChIKeyJAMSZXUUSNXQTD-XDHOZWIPSA-N
XLogP3.28
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451367
1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118451370
1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
CID 118451352
1-(3-cyclopropyl-2-iodophenyl)-4-methyltetrazol-5-one
CID 126579778
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 126615595
1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411759
1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 118451365
1-[3-cyclopropyl-2-[(1-naphthalen-2-ylethylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 123796101
1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140803799
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (CID 118451363) is 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is C/C(=C(\ON)c1c(C2CC2)cccc1-n1nnn(C)c1=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The InChIKey is JAMSZXUUSNXQTD-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-12(14-5-3-6-15(21)11-14)19(28-22)18-16(13-9-10-13)7-4-8-17(18)26-20(27)25(2)23-24-26/h3-8,11,13H,9-10,22H2,1-2H3/b19-12+.
What are the key properties of 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one has a molecular weight of 397.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118451363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).