4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide

C20H15ClF3N5O2 — CID 59633354

IUPAC4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2cc(=O)[nH][nH]2)cc1)C(F)(F)F
InChIInChI=1S/C20H15ClF3N5O2/c21-13-3-1-2-4-14(13)26-15(9-16(25)20(22,23)24)11-5-7-12(8-6-11)19(31)27-17-10-18(30)29-28-17/h1-10H,25H2,(H3,27,28,29,30,31)/b16-9-,26-15+
InChIKeyRJSRGANULFGAGS-WYBYISRGSA-N
MW449.82 g/mol
LogP4.13
Rot. Bonds5

About 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide (PubChem CID 59633354) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
PubChem CID59633354
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2cc(=O)[nH][nH]2)cc1)C(F)(F)F
InChIInChI=1S/C20H15ClF3N5O2/c21-13-3-1-2-4-14(13)26-15(9-16(25)20(22,23)24)11-5-7-12(8-6-11)19(31)27-17-10-18(30)29-28-17/h1-10H,25H2,(H3,27,28,29,30,31)/b16-9-,26-15+
InChIKeyRJSRGANULFGAGS-WYBYISRGSA-N
XLogP4.13
TPSA116.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 59631694
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 59632881
N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
CID 59633234
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632479
methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 149300521
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide
CID 90795225
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide
CID 90803549
N-(2-chlorophenyl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 110600652
(E)-N-(2-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 87603704
N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide
CID 91362442
2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-N-tert-butyl-5-cyano-3-methylbenzamide
CID 143867627

Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide (CID 59633354) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide.
What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2cc(=O)[nH][nH]2)cc1)C(F)(F)F.
What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
The InChIKey is RJSRGANULFGAGS-WYBYISRGSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c21-13-3-1-2-4-14(13)26-15(9-16(25)20(22,23)24)11-5-7-12(8-6-11)19(31)27-17-10-18(30)29-28-17/h1-10H,25H2,(H3,27,28,29,30,31)/b16-9-,26-15+.
What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide has a molecular weight of 449.82 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide is sourced from PubChem (CID 59633354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).