4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

C21H23N5O5S — CID 2911021

IUPAC4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O5S/c1-4-24(5-2)19-11-6-15(13-20(19)26(28)29)12-18-14(3)23-25(21(18)27)16-7-9-17(10-8-16)32(22,30)31/h6-13H,4-5H2,1-3H3,(H2,22,30,31)
InChIKeyWLORYGWROJLUQL-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.89
Rot. Bonds7

About 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 2911021) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID2911021
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O5S/c1-4-24(5-2)19-11-6-15(13-20(19)26(28)29)12-18-14(3)23-25(21(18)27)16-7-9-17(10-8-16)32(22,30)31/h6-13H,4-5H2,1-3H3,(H2,22,30,31)
InChIKeyWLORYGWROJLUQL-UHFFFAOYSA-N
XLogP2.89
TPSA139.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
CID 3656031
4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 171634219
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 3640642
4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 50887633
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1154578
4-[3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2881120
3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 40852729
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 2911021) is 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is WLORYGWROJLUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-4-24(5-2)19-11-6-15(13-20(19)26(28)29)12-18-14(3)23-25(21(18)27)16-7-9-17(10-8-16)32(22,30)31/h6-13H,4-5H2,1-3H3,(H2,22,30,31).
What are the key properties of 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 457.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 2911021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).