1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid

C19H14ClFN2O4 — CID 66887704

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
SMILESCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C19H14ClFN2O4/c1-27-18(24)7-6-16-14-5-3-11(19(25)26)8-17(14)23(22-16)10-12-2-4-13(20)9-15(12)21/h2-9H,10H2,1H3,(H,25,26)/b7-6+
InChIKeyIQYBZABKTXFWFW-VOTSOKGWSA-N
MW388.78 g/mol
LogP3.76
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid (PubChem CID 66887704) has the molecular formula C19H14ClFN2O4 and a molecular weight of 388.78 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
PubChem CID66887704
Molecular FormulaC19H14ClFN2O4
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
SMILESCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C19H14ClFN2O4/c1-27-18(24)7-6-16-14-5-3-11(19(25)26)8-17(14)23(22-16)10-12-2-4-13(20)9-15(12)21/h2-9H,10H2,1H3,(H,25,26)/b7-6+
InChIKeyIQYBZABKTXFWFW-VOTSOKGWSA-N
XLogP3.76
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid (CID 66887704) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid is COC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2F)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid?
The InChIKey is IQYBZABKTXFWFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14ClFN2O4/c1-27-18(24)7-6-16-14-5-3-11(19(25)26)8-17(14)23(22-16)10-12-2-4-13(20)9-15(12)21/h2-9H,10H2,1H3,(H,25,26)/b7-6+.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid has a molecular weight of 388.78 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid is sourced from PubChem (CID 66887704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).