1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid

C17H12F2N2O4 — CID 66888710

IUPAC1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H12F2N2O4/c1-25-17(24)15-12-5-3-9(16(22)23)6-14(12)21(20-15)8-10-2-4-11(18)7-13(10)19/h2-7H,8H2,1H3,(H,22,23)
InChIKeyZYPBBUHIYHHBRX-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.85
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid (PubChem CID 66888710) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
PubChem CID66888710
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H12F2N2O4/c1-25-17(24)15-12-5-3-9(16(22)23)6-14(12)21(20-15)8-10-2-4-11(18)7-13(10)19/h2-7H,8H2,1H3,(H,22,23)
InChIKeyZYPBBUHIYHHBRX-UHFFFAOYSA-N
XLogP2.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid (CID 66888710) is 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid is COC(=O)c1nn(Cc2ccc(F)cc2F)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
The InChIKey is ZYPBBUHIYHHBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/c1-25-17(24)15-12-5-3-9(16(22)23)6-14(12)21(20-15)8-10-2-4-11(18)7-13(10)19/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid is sourced from PubChem (CID 66888710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).