[(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate

C21H23N3O4S — CID 58282947

IUPAC[(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate
SMILESCCOc1ccccc1-c1cc(C/C(C)=N/OS(=O)(=O)c2ccc(C)cc2)[nH]n1
InChIInChI=1S/C21H23N3O4S/c1-4-27-21-8-6-5-7-19(21)20-14-17(22-23-20)13-16(3)24-28-29(25,26)18-11-9-15(2)10-12-18/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b24-16+
InChIKeyWYWHZGKAKRXCKL-LFVJCYFKSA-N
MW413.50 g/mol
LogP4.11
Rot. Bonds8

About [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate

[(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate (PubChem CID 58282947) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate
PubChem CID58282947
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate
SMILESCCOc1ccccc1-c1cc(C/C(C)=N/OS(=O)(=O)c2ccc(C)cc2)[nH]n1
InChIInChI=1S/C21H23N3O4S/c1-4-27-21-8-6-5-7-19(21)20-14-17(22-23-20)13-16(3)24-28-29(25,26)18-11-9-15(2)10-12-18/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b24-16+
InChIKeyWYWHZGKAKRXCKL-LFVJCYFKSA-N
XLogP4.11
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-imine
CID 58282933
3-(2-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445826
5-azido-3-(2-ethoxyphenyl)-1H-pyrazole
CID 136926399
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6864976
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 54847198
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 135547232
3-(2-ethoxyphenyl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 1128655
2-[[3-(2-ethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanediamide
CID 56796065
N-[[3-(2-phenylmethoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847351
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate (CID 58282947) is [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate is CCOc1ccccc1-c1cc(C/C(C)=N/OS(=O)(=O)c2ccc(C)cc2)[nH]n1.
What is the InChIKey of [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate?
The InChIKey is WYWHZGKAKRXCKL-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-27-21-8-6-5-7-19(21)20-14-17(22-23-20)13-16(3)24-28-29(25,26)18-11-9-15(2)10-12-18/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b24-16+.
What are the key properties of [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate?
[(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate has a molecular weight of 413.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]propan-2-ylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 58282947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).