1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid

C17H15F2N3O2 — CID 66888320

IUPAC1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid
SMILESCN(C)c1ccc2c(c1)c(C(=O)O)nn2Cc1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O2/c1-21(2)12-5-6-15-13(8-12)16(17(23)24)20-22(15)9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyKJCLDRLXXPMERA-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.13
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid (PubChem CID 66888320) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid
PubChem CID66888320
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid
SMILESCN(C)c1ccc2c(c1)c(C(=O)O)nn2Cc1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O2/c1-21(2)12-5-6-15-13(8-12)16(17(23)24)20-22(15)9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyKJCLDRLXXPMERA-UHFFFAOYSA-N
XLogP3.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid (CID 66888320) is 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid is CN(C)c1ccc2c(c1)c(C(=O)O)nn2Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid?
The InChIKey is KJCLDRLXXPMERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-21(2)12-5-6-15-13(8-12)16(17(23)24)20-22(15)9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-(dimethylamino)indazole-3-carboxylic acid is sourced from PubChem (CID 66888320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).