N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide

C24H19FN4O2S — CID 143348980

IUPACN-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide
SMILESCC1=NN(c2ccc(SN)cc2)C(=O)/C1=C\c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H19FN4O2S/c1-15-21(24(31)29(28-15)18-10-12-19(32-26)13-11-18)14-16-6-8-17(9-7-16)27-23(30)20-4-2-3-5-22(20)25/h2-14H,26H2,1H3,(H,27,30)/b21-14-
InChIKeyJJBMBBREDCABGW-STZFKDTASA-N
MW446.51 g/mol
LogP4.85
Rot. Bonds5

About N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide

N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide (PubChem CID 143348980) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide
PubChem CID143348980
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC NameN-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide
SMILESCC1=NN(c2ccc(SN)cc2)C(=O)/C1=C\c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H19FN4O2S/c1-15-21(24(31)29(28-15)18-10-12-19(32-26)13-11-18)14-16-6-8-17(9-7-16)27-23(30)20-4-2-3-5-22(20)25/h2-14H,26H2,1H3,(H,27,30)/b21-14-
InChIKeyJJBMBBREDCABGW-STZFKDTASA-N
XLogP4.85
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide
CID 143349110
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368
N-[4-[(4E)-4-[[4-(2-anilino-2-hydroxyethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]acetamide
CID 19655856
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide (CID 143348980) is N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide is CC1=NN(c2ccc(SN)cc2)C(=O)/C1=C\c1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide?
The InChIKey is JJBMBBREDCABGW-STZFKDTASA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-15-21(24(31)29(28-15)18-10-12-19(32-26)13-11-18)14-16-6-8-17(9-7-16)27-23(30)20-4-2-3-5-22(20)25/h2-14H,26H2,1H3,(H,27,30)/b21-14-.
What are the key properties of N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide?
N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide has a molecular weight of 446.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[1-(4-aminosulfanylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 143348980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).