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

C16H13Cl2FN2O2 — CID 146291519

IUPAC(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
SMILESO=C(O)/C(F)=C1/CCCc2cnn(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)/b14-12+
InChIKeyLZACNSQONZYWJT-WYMLVPIESA-N
MW355.20 g/mol
LogP4.34
Rot. Bonds3

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

(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid (PubChem CID 146291519) has the molecular formula C16H13Cl2FN2O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
PubChem CID146291519
Molecular FormulaC16H13Cl2FN2O2
Molecular Weight355.20 g/mol
Exact Mass354.03
IUPAC Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid
SMILESO=C(O)/C(F)=C1/CCCc2cnn(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)/b14-12+
InChIKeyLZACNSQONZYWJT-WYMLVPIESA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2466753
CID 2466753
CID 2474351
CID 2474351
CID 746768
CID 746768
CID 11212172
CID 11212172
CID 178313546
CID 178313546
CID 9841194
CID 9841194
CID 53979188
CID 53979188
CID 11509126
CID 11509126
CID 11509892
CID 11509892
CID 11537879
CID 11537879
CID 11718211
CID 11718211
CID 57633629
CID 57633629

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid (CID 146291519) is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid.
What is the SMILES notation for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The canonical SMILES for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid is O=C(O)/C(F)=C1/CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
The InChIKey is LZACNSQONZYWJT-WYMLVPIESA-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)/b14-12+.
What are the key properties of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid?
(2E)-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 (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroacetic acid is sourced from PubChem (CID 146291519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).