1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid

C17H12ClFN2O4 — CID 66888999

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H12ClFN2O4/c1-25-17(24)15-12-5-3-9(16(22)23)6-14(12)21(20-15)8-10-2-4-11(19)7-13(10)18/h2-7H,8H2,1H3,(H,22,23)
InChIKeyXPTCCVZRUONQDO-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.36
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid (PubChem CID 66888999) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
PubChem CID66888999
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H12ClFN2O4/c1-25-17(24)15-12-5-3-9(16(22)23)6-14(12)21(20-15)8-10-2-4-11(19)7-13(10)18/h2-7H,8H2,1H3,(H,22,23)
InChIKeyXPTCCVZRUONQDO-UHFFFAOYSA-N
XLogP3.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-amino-1-[(2-chloro-4-fluorophenyl)methyl]indazole-3-carboxylate
CID 69403138
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
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
1-[(2-chloro-4-fluorophenyl)methyl]-6-(fluoromethyl)indazole-3-carboxylic acid
CID 66871881
methyl 6-(difluoromethyl)-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66887230
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548
1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
1-[(2,4-dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 22387827
6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carbohydrazide
CID 11638599
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid
CID 91584953

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid (CID 66888999) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid is COC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
The InChIKey is XPTCCVZRUONQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-25-17(24)15-12-5-3-9(16(22)23)6-14(12)21(20-15)8-10-2-4-11(19)7-13(10)18/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid has a molecular weight of 362.74 g/mol, XLogP of 3.36, 4 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-methoxycarbonylindazole-6-carboxylic acid is sourced from PubChem (CID 66888999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).