1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one

C26H25N5O5 — CID 23827778

IUPAC1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H25N5O5/c1-18-25(26(32)30(28(18)2)20-6-4-3-5-7-20)27-17-21-9-11-24(36-21)19-8-10-22(23(16-19)31(33)34)29-12-14-35-15-13-29/h3-11,16-17H,12-15H2,1-2H3/b27-17+
InChIKeyQGKYMOQSAHVZQT-WPWMEQJKSA-N
MW487.52 g/mol
LogP4.24
Rot. Bonds6

About 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 23827778) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
PubChem CID23827778
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H25N5O5/c1-18-25(26(32)30(28(18)2)20-6-4-3-5-7-20)27-17-21-9-11-24(36-21)19-8-10-22(23(16-19)31(33)34)29-12-14-35-15-13-29/h3-11,16-17H,12-15H2,1-2H3/b27-17+
InChIKeyQGKYMOQSAHVZQT-WPWMEQJKSA-N
XLogP4.24
TPSA108.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
CID 5024252
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
4-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 1016003
2-chloro-5-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2254709
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750
1,5-dimethyl-2-phenyl-4-[(5-phenylsulfanylfuran-2-yl)methylideneamino]pyrazol-3-one
CID 3556665
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4843053
4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 40533171
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
N-(4-morpholin-4-ylphenyl)-1-[5-(2-nitrophenyl)furan-2-yl]methanimine
CID 1275789
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one (CID 23827778) is 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is QGKYMOQSAHVZQT-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-18-25(26(32)30(28(18)2)20-6-4-3-5-7-20)27-17-21-9-11-24(36-21)19-8-10-22(23(16-19)31(33)34)29-12-14-35-15-13-29/h3-11,16-17H,12-15H2,1-2H3/b27-17+.
What are the key properties of 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 487.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[5-(4-morpholin-4-yl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23827778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).