2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile

C24H16N4O4 — CID 19655723

IUPAC2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C24H16N4O4/c25-14-15-32-22-9-5-4-8-20(22)23-21(16-17-6-2-1-3-7-17)24(29)27(26-23)18-10-12-19(13-11-18)28(30)31/h1-13,16H,15H2/b21-16-
InChIKeyNPGWGJSNYKQAAV-PGMHBOJBSA-N
MW424.42 g/mol
LogP4.33
Rot. Bonds6

About 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile

2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile (PubChem CID 19655723) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile
PubChem CID19655723
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C24H16N4O4/c25-14-15-32-22-9-5-4-8-20(22)23-21(16-17-6-2-1-3-7-17)24(29)27(26-23)18-10-12-19(13-11-18)28(30)31/h1-13,16H,15H2/b21-16-
InChIKeyNPGWGJSNYKQAAV-PGMHBOJBSA-N
XLogP4.33
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 11836032
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
CID 122210857
4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5164069
(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
CID 126204727
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile (CID 19655723) is 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile is N#CCOc1ccccc1C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile?
The InChIKey is NPGWGJSNYKQAAV-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H16N4O4/c25-14-15-32-22-9-5-4-8-20(22)23-21(16-17-6-2-1-3-7-17)24(29)27(26-23)18-10-12-19(13-11-18)28(30)31/h1-13,16H,15H2/b21-16-.
What are the key properties of 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile?
2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile has a molecular weight of 424.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 19655723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).