1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid

C16H12F2N2O3 — CID 174533299

IUPAC1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid
SMILESCOc1c(F)cc2c(c(C(=O)O)nn2Cc2ccccc2)c1F
InChIInChI=1S/C16H12F2N2O3/c1-23-15-10(17)7-11-12(13(15)18)14(16(21)22)19-20(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,21,22)
InChIKeyHHWNSGCPBXFJAC-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.07
Rot. Bonds4

About 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid

1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid (PubChem CID 174533299) has the molecular formula C16H12F2N2O3 and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid
PubChem CID174533299
Molecular FormulaC16H12F2N2O3
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC Name1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid
SMILESCOc1c(F)cc2c(c(C(=O)O)nn2Cc2ccccc2)c1F
InChIInChI=1S/C16H12F2N2O3/c1-23-15-10(17)7-11-12(13(15)18)14(16(21)22)19-20(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,21,22)
InChIKeyHHWNSGCPBXFJAC-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate
CID 155810644
1-[(3-fluorophenyl)methyl]indazole-3-carboxylic acid
CID 63106124
(1-benzyl-6-methoxyindazol-3-yl)-phenylmethanone
CID 10472547
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
1-benzylindazole-3-carboxylate
CID 22239042
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178700
1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid
CID 66857727
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid (CID 174533299) is 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid is COc1c(F)cc2c(c(C(=O)O)nn2Cc2ccccc2)c1F.
What is the InChIKey of 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid?
The InChIKey is HHWNSGCPBXFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3/c1-23-15-10(17)7-11-12(13(15)18)14(16(21)22)19-20(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid?
1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid is sourced from PubChem (CID 174533299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).