(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C19H17N3O4S — CID 6182411

IUPAC(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4S/c1-13-16(19(24)21(20-13)15-5-3-2-4-6-15)11-14-7-8-18(27-10-9-23)17(12-14)22(25)26/h2-8,11-12,23H,9-10H2,1H3/b16-11-
InChIKeyOIXAGEBRLFRFSW-WJDWOHSUSA-N
MW383.43 g/mol
LogP3.49
Rot. Bonds6

About (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6182411) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6182411
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4S/c1-13-16(19(24)21(20-13)15-5-3-2-4-6-15)11-14-7-8-18(27-10-9-23)17(12-14)22(25)26/h2-8,11-12,23H,9-10H2,1H3/b16-11-
InChIKeyOIXAGEBRLFRFSW-WJDWOHSUSA-N
XLogP3.49
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
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

5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4149818
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 6021855
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3911565
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6182411) is (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is OIXAGEBRLFRFSW-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-13-16(19(24)21(20-13)15-5-3-2-4-6-15)11-14-7-8-18(27-10-9-23)17(12-14)22(25)26/h2-8,11-12,23H,9-10H2,1H3/b16-11-.
What are the key properties of (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 383.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).