2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile

C19H13Cl2N3O2 — CID 6536723

IUPAC2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1OCC#N
InChIInChI=1S/C19H13Cl2N3O2/c1-12-15(10-13-4-2-3-5-18(13)26-9-8-22)19(25)24(23-12)14-6-7-16(20)17(21)11-14/h2-7,10-11H,9H2,1H3/b15-10+
InChIKeyUEBIBEVENUWIJS-XNTDXEJSSA-N
MW386.24 g/mol
LogP4.70
Rot. Bonds4

About 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile

2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 6536723) has the molecular formula C19H13Cl2N3O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID6536723
Molecular FormulaC19H13Cl2N3O2
Molecular Weight386.24 g/mol
Exact Mass385.04
IUPAC Name2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1OCC#N
InChIInChI=1S/C19H13Cl2N3O2/c1-12-15(10-13-4-2-3-5-18(13)26-9-8-22)19(25)24(23-12)14-6-7-16(20)17(21)11-14/h2-7,10-11H,9H2,1H3/b15-10+
InChIKeyUEBIBEVENUWIJS-XNTDXEJSSA-N
XLogP4.70
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
CID 2913592
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
2-chloro-5-[(4Z)-4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887029
4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5164069
(4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650433
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile (CID 6536723) is 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile is CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1OCC#N.
What is the InChIKey of 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is UEBIBEVENUWIJS-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2/c1-12-15(10-13-4-2-3-5-18(13)26-9-8-22)19(25)24(23-12)14-6-7-16(20)17(21)11-14/h2-7,10-11H,9H2,1H3/b15-10+.
What are the key properties of 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile?
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 386.24 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 6536723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).