4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide

C21H19ClFN5O2 — CID 6006651

IUPAC4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N/NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H19ClFN5O2/c1-12(25-26-21(30)19-18(22)13(2)27-28(19)3)14-6-5-9-17(11-14)24-20(29)15-7-4-8-16(23)10-15/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12-
InChIKeyVCAIJLFOCCXUCZ-ROTLSHHCSA-N
MW427.87 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 6006651) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID6006651
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N/NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H19ClFN5O2/c1-12(25-26-21(30)19-18(22)13(2)27-28(19)3)14-6-5-9-17(11-14)24-20(29)15-7-4-8-16(23)10-15/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12-
InChIKeyVCAIJLFOCCXUCZ-ROTLSHHCSA-N
XLogP3.93
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-N-(3-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4615060
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 4087399
4-bromo-N-[(Z)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
CID 6296721
4-bromo-N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
CID 5432360
5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 17349564
N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 6958923
N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6022276
3,4-dichloro-N-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 3531180
3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide
CID 86809554
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
3-acetamido-N-(3-fluorophenyl)benzamide
CID 2443243

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 6006651) is 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is C/C(=N/NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is VCAIJLFOCCXUCZ-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-12(25-26-21(30)19-18(22)13(2)27-28(19)3)14-6-5-9-17(11-14)24-20(29)15-7-4-8-16(23)10-15/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12-.
What are the key properties of 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 427.87 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 6006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).