2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid

C19H17Cl2FN2O4 — CID 146291632

IUPAC2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid
SMILESO=C(O)C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)C(=O)O
InChIInChI=1S/C19H17Cl2FN2O4/c20-12-5-4-11(15(21)6-12)9-24-17-10(8-23-24)2-1-3-13(17)16(22)7-14(18(25)26)19(27)28/h4-6,8,14H,1-3,7,9H2,(H,25,26)(H,27,28)/b16-13-
InChIKeyFHFPOKBQFDRNDT-SSZFMOIBSA-N
MW427.26 g/mol
LogP4.43
Rot. Bonds6

About 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid

2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid (PubChem CID 146291632) has the molecular formula C19H17Cl2FN2O4 and a molecular weight of 427.26 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid
PubChem CID146291632
Molecular FormulaC19H17Cl2FN2O4
Molecular Weight427.26 g/mol
Exact Mass426.05
IUPAC Name2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid
SMILESO=C(O)C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)C(=O)O
InChIInChI=1S/C19H17Cl2FN2O4/c20-12-5-4-11(15(21)6-12)9-24-17-10(8-23-24)2-1-3-13(17)16(22)7-14(18(25)26)19(27)28/h4-6,8,14H,1-3,7,9H2,(H,25,26)(H,27,28)/b16-13-
InChIKeyFHFPOKBQFDRNDT-SSZFMOIBSA-N
XLogP4.43
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethanol
CID 146291516
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
CID 146291519
2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
CID 146291521
[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]carbamic acid
CID 146291567
(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethanamine
CID 146291586
(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid
CID 146291588
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6,6-difluoro-4,5-dihydroindazol-7-ylidene]ethanol
CID 146291591
(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid
CID 146291592
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]ethanol
CID 146291610
[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]carbamic acid
CID 146291615
(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-6-fluoro-5,6-dihydro-4H-indazol-7-ylidene]ethanol
CID 146291628
2-[2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid
CID 146291633

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid?
The IUPAC name of 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid (CID 146291632) is 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid.
What is the SMILES notation for 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid?
The canonical SMILES for 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid is O=C(O)C(C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)C(=O)O.
What is the InChIKey of 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid?
The InChIKey is FHFPOKBQFDRNDT-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O4/c20-12-5-4-11(15(21)6-12)9-24-17-10(8-23-24)2-1-3-13(17)16(22)7-14(18(25)26)19(27)28/h4-6,8,14H,1-3,7,9H2,(H,25,26)(H,27,28)/b16-13-.
What are the key properties of 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid?
2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid has a molecular weight of 427.26 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]propanedioic acid is sourced from PubChem (CID 146291632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).