2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile

C19H14ClN3O3 — CID 98438015

IUPAC2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccccc3OCC#N)C2=O)cc1Cl
InChIInChI=1S/C19H14ClN3O3/c1-12-6-7-14(11-16(12)20)23-19(25)15(18(24)22-23)10-13-4-2-3-5-17(13)26-9-8-21/h2-7,10-11H,9H2,1H3,(H,22,24)/b15-10+
InChIKeyORFUUKWKBUIMCH-XNTDXEJSSA-N
MW367.79 g/mol
LogP3.01
Rot. Bonds4

About 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile

2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 98438015) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID98438015
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccccc3OCC#N)C2=O)cc1Cl
InChIInChI=1S/C19H14ClN3O3/c1-12-6-7-14(11-16(12)20)23-19(25)15(18(24)22-23)10-13-4-2-3-5-17(13)26-9-8-21/h2-7,10-11H,9H2,1H3,(H,22,24)/b15-10+
InChIKeyORFUUKWKBUIMCH-XNTDXEJSSA-N
XLogP3.01
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile (CID 98438015) is 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile is Cc1ccc(N2NC(=O)/C(=C\c3ccccc3OCC#N)C2=O)cc1Cl.
What is the InChIKey of 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is ORFUUKWKBUIMCH-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c1-12-6-7-14(11-16(12)20)23-19(25)15(18(24)22-23)10-13-4-2-3-5-17(13)26-9-8-21/h2-7,10-11H,9H2,1H3,(H,22,24)/b15-10+.
What are the key properties of 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 367.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 98438015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).