methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate

C16H13ClFN3O2 — CID 69403138

IUPACmethyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(N)ccc12
InChIInChI=1S/C16H13ClFN3O2/c1-23-16(22)15-12-5-4-11(19)7-14(12)21(20-15)8-9-2-3-10(18)6-13(9)17/h2-7H,8,19H2,1H3
InChIKeyFMYSETDMVDULTC-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.25
Rot. Bonds3

About methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate

methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate (PubChem CID 69403138) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate
PubChem CID69403138
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Namemethyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(N)ccc12
InChIInChI=1S/C16H13ClFN3O2/c1-23-16(22)15-12-5-4-11(19)7-14(12)21(20-15)8-9-2-3-10(18)6-13(9)17/h2-7H,8,19H2,1H3
InChIKeyFMYSETDMVDULTC-UHFFFAOYSA-N
XLogP3.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888999
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
methyl 6-(difluoromethyl)-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66887230
1-[(2-chloro-4-fluorophenyl)methyl]-6-(fluoromethyl)indazole-3-carboxylic acid
CID 66871881
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548
6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carbohydrazide
CID 11638599
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 68912255
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253
1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
methyl 5-fluoro-1-(2-methylpropyl)indazole-3-carboxylate
CID 144672684
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148559

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate?
The IUPAC name of methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate (CID 69403138) is methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate?
The canonical SMILES for methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(N)ccc12.
What is the InChIKey of methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate?
The InChIKey is FMYSETDMVDULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-23-16(22)15-12-5-4-11(19)7-14(12)21(20-15)8-9-2-3-10(18)6-13(9)17/h2-7H,8,19H2,1H3.
What are the key properties of methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate?
methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate has a molecular weight of 333.75 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 69403138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).