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

C19H14ClFN2O4 — CID 68912255

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
SMILESCOC(=O)C=Cc1nn(Cc2ccc(F)cc2Cl)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(21)9-15(12)20/h2-9H,10H2,1H3,(H,25,26)
InChIKeySWEAQGMLCOPGIO-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.76
Rot. Bonds5

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

1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid (PubChem CID 68912255) has the molecular formula C19H14ClFN2O4 and a molecular weight of 388.78 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
PubChem CID68912255
Molecular FormulaC19H14ClFN2O4
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
SMILESCOC(=O)C=Cc1nn(Cc2ccc(F)cc2Cl)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(21)9-15(12)20/h2-9H,10H2,1H3,(H,25,26)
InChIKeySWEAQGMLCOPGIO-UHFFFAOYSA-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'}

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253
1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888999
methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
CID 66889213
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 161435268
methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate
CID 69403138
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69403241
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid (CID 68912255) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid is COC(=O)C=Cc1nn(Cc2ccc(F)cc2Cl)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid?
The InChIKey is SWEAQGMLCOPGIO-UHFFFAOYSA-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(21)9-15(12)20/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-3-(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-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid is sourced from PubChem (CID 68912255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).