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

C16H13Cl2FN2O2 — CID 146291521

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
SMILESO=C(O)C(F)=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C16H13Cl2FN2O2/c17-11-5-4-10(13(18)6-11)8-21-15-9(7-20-21)2-1-3-12(15)14(19)16(22)23/h4-7H,1-3,8H2,(H,22,23)
InChIKeyLZACNSQONZYWJT-UHFFFAOYSA-N
MW355.20 g/mol
LogP4.34
Rot. Bonds3

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

2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid (PubChem CID 146291521) has the molecular formula C16H13Cl2FN2O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
PubChem CID146291521
Molecular FormulaC16H13Cl2FN2O2
Molecular Weight355.20 g/mol
Exact Mass354.03
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
SMILESO=C(O)C(F)=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C16H13Cl2FN2O2/c17-11-5-4-10(13(18)6-11)8-21-15-9(7-20-21)2-1-3-12(15)14(19)16(22)23/h4-7H,1-3,8H2,(H,22,23)
InChIKeyLZACNSQONZYWJT-UHFFFAOYSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid (CID 146291521) is 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid is O=C(O)C(F)=C1CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The InChIKey is LZACNSQONZYWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O2/c17-11-5-4-10(13(18)6-11)8-21-15-9(7-20-21)2-1-3-12(15)14(19)16(22)23/h4-7H,1-3,8H2,(H,22,23).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid has a molecular weight of 355.20 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid is sourced from PubChem (CID 146291521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).