ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate

C20H19N3O3 — CID 5190129

IUPACethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=CNc1ccccc1C(=O)OCC
InChIInChI=1S/C20H19N3O3/c1-3-26-20(25)16-11-7-8-12-18(16)21-13-17-14(2)22-23(19(17)24)15-9-5-4-6-10-15/h4-13,21-22H,2-3H2,1H3
InChIKeyMOTYXFRRHKGFLI-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.60
Rot. Bonds5

About ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate

ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate (PubChem CID 5190129) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
PubChem CID5190129
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=CNc1ccccc1C(=O)OCC
InChIInChI=1S/C20H19N3O3/c1-3-26-20(25)16-11-7-8-12-18(16)21-13-17-14(2)22-23(19(17)24)15-9-5-4-6-10-15/h4-13,21-22H,2-3H2,1H3
InChIKeyMOTYXFRRHKGFLI-UHFFFAOYSA-N
XLogP1.60
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
CID 2253126
5-methylidene-4-[[(2-methylquinolin-8-yl)amino]methylidene]-2-phenylpyrazolidin-3-one
CID 5190133
N'-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]benzohydrazide
CID 3456648
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
ethyl 2-(propylamino)benzoate
CID 15662762
4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 123759964
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2274533
2-ethoxyethyl 2-formamidobenzoate
CID 54536697
prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135719014
ethyl 4-(2-ethoxycarbonylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2889021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate?
The IUPAC name of ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate (CID 5190129) is ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate is C=c1[nH]n(-c2ccccc2)c(=O)c1=CNc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate?
The InChIKey is MOTYXFRRHKGFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-26-20(25)16-11-7-8-12-18(16)21-13-17-14(2)22-23(19(17)24)15-9-5-4-6-10-15/h4-13,21-22H,2-3H2,1H3.
What are the key properties of ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate?
ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate is sourced from PubChem (CID 5190129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).