(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one

C15H18N4O3 — CID 2882192

IUPAC(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C
InChIInChI=1S/C15H18N4O3/c1-4-5-14-13(10-17(2)3)15(20)18(16-14)11-6-8-12(9-7-11)19(21)22/h6-10H,4-5H2,1-3H3/b13-10-
InChIKeyAEEVGUCYDLTPHK-RAXLEYEMSA-N
MW302.33 g/mol
LogP2.54
Rot. Bonds5

About (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one

(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one (PubChem CID 2882192) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
PubChem CID2882192
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C
InChIInChI=1S/C15H18N4O3/c1-4-5-14-13(10-17(2)3)15(20)18(16-14)11-6-8-12(9-7-11)19(21)22/h6-10H,4-5H2,1-3H3/b13-10-
InChIKeyAEEVGUCYDLTPHK-RAXLEYEMSA-N
XLogP2.54
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4E)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 6511602
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2874094
(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 6372849
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 46496520
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
CID 15351216
(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-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one (CID 2882192) is (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one is CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
The InChIKey is AEEVGUCYDLTPHK-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-5-14-13(10-17(2)3)15(20)18(16-14)11-6-8-12(9-7-11)19(21)22/h6-10H,4-5H2,1-3H3/b13-10-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one has a molecular weight of 302.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one is sourced from PubChem (CID 2882192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).