N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline

C17H12ClF3N4 — CID 9058452

IUPACN-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF3N4/c1-10-14(9-22-23-16-7-4-12(20)8-15(16)21)17(18)25(24-10)13-5-2-11(19)3-6-13/h2-9,23H,1H3/b22-9-
InChIKeyIERQIXAXJMJAFW-AFPJDJCSSA-N
MW364.76 g/mol
LogP4.70
Rot. Bonds4

About N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline

N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline (PubChem CID 9058452) has the molecular formula C17H12ClF3N4 and a molecular weight of 364.76 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline
PubChem CID9058452
Molecular FormulaC17H12ClF3N4
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC NameN-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF3N4/c1-10-14(9-22-23-16-7-4-12(20)8-15(16)21)17(18)25(24-10)13-5-2-11(19)3-6-13/h2-9,23H,1H3/b22-9-
InChIKeyIERQIXAXJMJAFW-AFPJDJCSSA-N
XLogP4.70
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 5099350
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 2444444
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]phthalazin-1-amine
CID 7930139
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]aniline
CID 7301273
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 2122618
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6530135
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 45327494
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6892970
N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 9194780
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]naphthalen-2-amine
CID 3669791

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline?
The IUPAC name of N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline (CID 9058452) is N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline.
What is the SMILES notation for N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline?
The canonical SMILES for N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N\Nc1ccc(F)cc1F.
What is the InChIKey of N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline?
The InChIKey is IERQIXAXJMJAFW-AFPJDJCSSA-N. The full InChI is InChI=1S/C17H12ClF3N4/c1-10-14(9-22-23-16-7-4-12(20)8-15(16)21)17(18)25(24-10)13-5-2-11(19)3-6-13/h2-9,23H,1H3/b22-9-.
What are the key properties of N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline?
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline has a molecular weight of 364.76 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline is sourced from PubChem (CID 9058452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).