2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C22H18F3N3O3 — CID 126216477

IUPAC2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C22H18F3N3O3/c1-13-10-16(14(2)28(13)19-9-4-3-8-18(19)21(30)31)12-26-27-20(29)15-6-5-7-17(11-15)22(23,24)25/h3-12H,1-2H3,(H,27,29)(H,30,31)/b26-12-
InChIKeyIZXFAZVCXWNTDF-ZRGSRPPYSA-N
MW429.40 g/mol
LogP4.58
Rot. Bonds5

About 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126216477) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126216477
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C22H18F3N3O3/c1-13-10-16(14(2)28(13)19-9-4-3-8-18(19)21(30)31)12-26-27-20(29)15-6-5-7-17(11-15)22(23,24)25/h3-12H,1-2H3,(H,27,29)(H,30,31)/b26-12-
InChIKeyIZXFAZVCXWNTDF-ZRGSRPPYSA-N
XLogP4.58
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 39428454
2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126205593
N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 1286043
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169906
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 4620646
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 92851101
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851150
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 29148772

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126216477) is 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is IZXFAZVCXWNTDF-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-13-10-16(14(2)28(13)19-9-4-3-8-18(19)21(30)31)12-26-27-20(29)15-6-5-7-17(11-15)22(23,24)25/h3-12H,1-2H3,(H,27,29)(H,30,31)/b26-12-.
What are the key properties of 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 429.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126216477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).