2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid

C18H12ClN3O3 — CID 118105232

IUPAC2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid
SMILESCc1cccc(C#N)c1Cn1nc(Cl)c2ccc(C(=O)C(=O)O)cc21
InChIInChI=1S/C18H12ClN3O3/c1-10-3-2-4-12(8-20)14(10)9-22-15-7-11(16(23)18(24)25)5-6-13(15)17(19)21-22/h2-7H,9H2,1H3,(H,24,25)
InChIKeyJPFSHNIFWSBVLS-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.19
Rot. Bonds4

About 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid

2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid (PubChem CID 118105232) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid
PubChem CID118105232
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid
SMILESCc1cccc(C#N)c1Cn1nc(Cl)c2ccc(C(=O)C(=O)O)cc21
InChIInChI=1S/C18H12ClN3O3/c1-10-3-2-4-12(8-20)14(10)9-22-15-7-11(16(23)18(24)25)5-6-13(15)17(19)21-22/h2-7H,9H2,1H3,(H,24,25)
InChIKeyJPFSHNIFWSBVLS-UHFFFAOYSA-N
XLogP3.19
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid (CID 118105232) is 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid is Cc1cccc(C#N)c1Cn1nc(Cl)c2ccc(C(=O)C(=O)O)cc21.
What is the InChIKey of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid?
The InChIKey is JPFSHNIFWSBVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c1-10-3-2-4-12(8-20)14(10)9-22-15-7-11(16(23)18(24)25)5-6-13(15)17(19)21-22/h2-7H,9H2,1H3,(H,24,25).
What are the key properties of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid?
2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid has a molecular weight of 353.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 118105232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).