N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C19H23ClN4O3S — CID 8868683

IUPACN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(Cn2nc(C)c(/C=N\NC(=O)C[C@H]3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C19H23ClN4O3S/c1-13-3-5-15(6-4-13)11-24-19(20)17(14(2)23-24)10-21-22-18(25)9-16-7-8-28(26,27)12-16/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,22,25)/b21-10-/t16-/m1/s1
InChIKeyJRRUWDCQWFBHDN-LIQPLZLLSA-N
MW422.94 g/mol
LogP2.48
Rot. Bonds6

About N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8868683) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8868683
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC NameN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(Cn2nc(C)c(/C=N\NC(=O)C[C@H]3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C19H23ClN4O3S/c1-13-3-5-15(6-4-13)11-24-19(20)17(14(2)23-24)10-21-22-18(25)9-16-7-8-28(26,27)12-16/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,22,25)/b21-10-/t16-/m1/s1
InChIKeyJRRUWDCQWFBHDN-LIQPLZLLSA-N
XLogP2.48
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 8939553
1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071564
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867893
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518628
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18268559

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 8868683) is N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(Cn2nc(C)c(/C=N\NC(=O)C[C@H]3CCS(=O)(=O)C3)c2Cl)cc1.
What is the InChIKey of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is JRRUWDCQWFBHDN-LIQPLZLLSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-13-3-5-15(6-4-13)11-24-19(20)17(14(2)23-24)10-21-22-18(25)9-16-7-8-28(26,27)12-16/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,22,25)/b21-10-/t16-/m1/s1.
What are the key properties of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 422.94 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8868683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).