5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one

C20H24N4O — CID 90995055

IUPAC5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one
SMILESCCc1c(C)[nH]c(C=c2c(=O)[nH][nH]c2=CCc2ccc(N)cc2)c1C
InChIInChI=1S/C20H24N4O/c1-4-16-12(2)19(22-13(16)3)11-17-18(23-24-20(17)25)10-7-14-5-8-15(21)9-6-14/h5-6,8-11,22-23H,4,7,21H2,1-3H3,(H,24,25)
InChIKeySJXCJRWVLIPSHD-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.64
Rot. Bonds4

About 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one

5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one (PubChem CID 90995055) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one
PubChem CID90995055
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one
SMILESCCc1c(C)[nH]c(C=c2c(=O)[nH][nH]c2=CCc2ccc(N)cc2)c1C
InChIInChI=1S/C20H24N4O/c1-4-16-12(2)19(22-13(16)3)11-17-18(23-24-20(17)25)10-7-14-5-8-15(21)9-6-14/h5-6,8-11,22-23H,4,7,21H2,1-3H3,(H,24,25)
InChIKeySJXCJRWVLIPSHD-UHFFFAOYSA-N
XLogP1.64
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one?
The IUPAC name of 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one (CID 90995055) is 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one.
What is the SMILES notation for 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one?
The canonical SMILES for 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one is CCc1c(C)[nH]c(C=c2c(=O)[nH][nH]c2=CCc2ccc(N)cc2)c1C.
What is the InChIKey of 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one?
The InChIKey is SJXCJRWVLIPSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-4-16-12(2)19(22-13(16)3)11-17-18(23-24-20(17)25)10-7-14-5-8-15(21)9-6-14/h5-6,8-11,22-23H,4,7,21H2,1-3H3,(H,24,25).
What are the key properties of 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one?
5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one has a molecular weight of 336.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one is sourced from PubChem (CID 90995055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).