4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one

C21H22N4O3 — CID 2874094

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-4-5-20-19(14-15-6-8-16(9-7-15)23(2)3)21(26)24(22-20)17-10-12-18(13-11-17)25(27)28/h6-14H,4-5H2,1-3H3
InChIKeyZTQBDPYCHCCTJS-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.25
Rot. Bonds6

About 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one

4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one (PubChem CID 2874094) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
PubChem CID2874094
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-4-5-20-19(14-15-6-8-16(9-7-15)23(2)3)21(26)24(22-20)17-10-12-18(13-11-17)25(27)28/h6-14H,4-5H2,1-3H3
InChIKeyZTQBDPYCHCCTJS-UHFFFAOYSA-N
XLogP4.25
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(4Z)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2882192
(4E)-4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 6511602
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 59894717
4-[5-oxo-4-[[4-[2-[4-[[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 72590189
methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6377871
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one (CID 2874094) is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one is CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
The InChIKey is ZTQBDPYCHCCTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-5-20-19(14-15-6-8-16(9-7-15)23(2)3)21(26)24(22-20)17-10-12-18(13-11-17)25(27)28/h6-14H,4-5H2,1-3H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one?
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one has a molecular weight of 378.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one is sourced from PubChem (CID 2874094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).