(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde

C13H12N2O3 — CID 129207583

IUPAC(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
SMILESC/C=c1\c(=O)n(-c2ccccc2O)[nH]\c1=C\C=O
InChIInChI=1S/C13H12N2O3/c1-2-9-10(7-8-16)14-15(13(9)18)11-5-3-4-6-12(11)17/h2-8,14,17H,1H3/b9-2-,10-7+
InChIKeyBMIGBEVQTPPFES-HVINDJFASA-N
MW244.25 g/mol
LogP-0.35
Rot. Bonds2

About (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde

(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde (PubChem CID 129207583) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
PubChem CID129207583
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
SMILESC/C=c1\c(=O)n(-c2ccccc2O)[nH]\c1=C\C=O
InChIInChI=1S/C13H12N2O3/c1-2-9-10(7-8-16)14-15(13(9)18)11-5-3-4-6-12(11)17/h2-8,14,17H,1H3/b9-2-,10-7+
InChIKeyBMIGBEVQTPPFES-HVINDJFASA-N
XLogP-0.35
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4Z)-1-(2-chlorophenyl)-4-[(2,6-difluorophenyl)methylidene]-5-oxopyrazolidin-3-ylidene]acetaldehyde
CID 129207724
4-(aminomethyl)-5-ethyl-2-(2-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123558
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117123721
4-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazolidine-3,5-dione
CID 10778369
2-(2-cyclohexylphenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 170525055
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
1-(2-hydroxyphenyl)pyridin-4-one
CID 175187791
bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 175259282
5-ethyl-1-(2-hydroxyphenyl)pyrazole-3-carbaldehyde
CID 115029513
2-(2-chlorophenyl)-3-hydroxy-5-oxo-1H-pyrazole-4-carbaldehyde
CID 137000036
3-(2-hydroxyphenyl)-6,7-dimethyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 130184890
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde (CID 129207583) is (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde is C/C=c1\c(=O)n(-c2ccccc2O)[nH]\c1=C\C=O.
What is the InChIKey of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The InChIKey is BMIGBEVQTPPFES-HVINDJFASA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-9-10(7-8-16)14-15(13(9)18)11-5-3-4-6-12(11)17/h2-8,14,17H,1H3/b9-2-,10-7+.
What are the key properties of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde has a molecular weight of 244.25 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde is sourced from PubChem (CID 129207583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).