(4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one

C15H14N4O2 — CID 135724201

IUPAC(4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one
SMILESCOc1ccc(/N=C2\NNC(=O)\C2=C\c2ccc[nH]2)cc1
InChIInChI=1S/C15H14N4O2/c1-21-12-6-4-10(5-7-12)17-14-13(15(20)19-18-14)9-11-3-2-8-16-11/h2-9,16H,1H3,(H,17,18)(H,19,20)/b13-9+
InChIKeyKTUIJRWMSRTTGG-UKTHLTGXSA-N
MW282.30 g/mol
LogP1.77
Rot. Bonds3

About (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one

(4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one (PubChem CID 135724201) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one.

Molecular Properties

Compound Name(4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one
PubChem CID135724201
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name(4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one
SMILESCOc1ccc(/N=C2\NNC(=O)\C2=C\c2ccc[nH]2)cc1
InChIInChI=1S/C15H14N4O2/c1-21-12-6-4-10(5-7-12)17-14-13(15(20)19-18-14)9-11-3-2-8-16-11/h2-9,16H,1H3,(H,17,18)(H,19,20)/b13-9+
InChIKeyKTUIJRWMSRTTGG-UKTHLTGXSA-N
XLogP1.77
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one?
The IUPAC name of (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one (CID 135724201) is (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one.
What is the SMILES notation for (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one?
The canonical SMILES for (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one is COc1ccc(/N=C2\NNC(=O)\C2=C\c2ccc[nH]2)cc1.
What is the InChIKey of (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one?
The InChIKey is KTUIJRWMSRTTGG-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-21-12-6-4-10(5-7-12)17-14-13(15(20)19-18-14)9-11-3-2-8-16-11/h2-9,16H,1H3,(H,17,18)(H,19,20)/b13-9+.
What are the key properties of (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one?
(4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one has a molecular weight of 282.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-methoxyphenyl)imino-4-(1H-pyrrol-2-ylmethylidene)pyrazolidin-3-one is sourced from PubChem (CID 135724201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).