(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide

C22H19Cl3N6O — CID 118470625

IUPAC(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C(\NC#N)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)C(N)=O
InChIInChI=1S/C22H19Cl3N6O/c1-12(2)20(21(27)32)29-22(28-11-26)17-10-19(13-3-5-14(23)6-4-13)31(30-17)18-8-7-15(24)9-16(18)25/h3-10,12,20H,1-2H3,(H2,27,32)(H,28,29)/t20-/m0/s1
InChIKeyPJOCPSGHCKMDHE-FQEVSTJZSA-N
MW489.79 g/mol
LogP4.83
Rot. Bonds6

About (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide

(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide (PubChem CID 118470625) has the molecular formula C22H19Cl3N6O and a molecular weight of 489.79 g/mol. Its IUPAC name is (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide
PubChem CID118470625
Molecular FormulaC22H19Cl3N6O
Molecular Weight489.79 g/mol
Exact Mass488.07
IUPAC Name(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C(\NC#N)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)C(N)=O
InChIInChI=1S/C22H19Cl3N6O/c1-12(2)20(21(27)32)29-22(28-11-26)17-10-19(13-3-5-14(23)6-4-13)31(30-17)18-8-7-15(24)9-16(18)25/h3-10,12,20H,1-2H3,(H2,27,32)(H,28,29)/t20-/m0/s1
InChIKeyPJOCPSGHCKMDHE-FQEVSTJZSA-N
XLogP4.83
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide
CID 118470036
[(4-acetylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methylidene]cyanamide
CID 118470441
1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
CID 6986761
5-(4-chlorophenyl)-1-(2,5-dichlorophenyl)-N-methylpyrazole-3-carboxamide
CID 1477268
5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide
CID 118470623
5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-morpholin-4-ylpyrazole-3-carboximidamide
CID 118470760
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
N-(1-amino-4-methyl-1-oxopentan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261165
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]ethanol
CID 123417609
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
CID 142544561
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-(2-amino-2-oxo-1-phenylethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25262560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide (CID 118470625) is (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide is CC(C)[C@H](/N=C(\NC#N)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)C(N)=O.
What is the InChIKey of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
The InChIKey is PJOCPSGHCKMDHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19Cl3N6O/c1-12(2)20(21(27)32)29-22(28-11-26)17-10-19(13-3-5-14(23)6-4-13)31(30-17)18-8-7-15(24)9-16(18)25/h3-10,12,20H,1-2H3,(H2,27,32)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide has a molecular weight of 489.79 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 118470625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).