2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid

C15H14ClN3O3 — CID 121273014

IUPAC2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1c(Cl)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C15H14ClN3O3/c16-11-4-5-12-10(14(11)9(7-17)15(20)21)8-18-19(12)13-3-1-2-6-22-13/h4-5,8-9,13H,1-3,6H2,(H,20,21)
InChIKeyNCZOSJFSUUUUAJ-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.08
Rot. Bonds3

About 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid

2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid (PubChem CID 121273014) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid
PubChem CID121273014
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1c(Cl)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C15H14ClN3O3/c16-11-4-5-12-10(14(11)9(7-17)15(20)21)8-18-19(12)13-3-1-2-6-22-13/h4-5,8-9,13H,1-3,6H2,(H,20,21)
InChIKeyNCZOSJFSUUUUAJ-UHFFFAOYSA-N
XLogP3.08
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
1-(oxan-2-yl)indazole-5-carbonitrile
CID 58125480
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
5-bromo-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 118798481

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid?
The IUPAC name of 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid (CID 121273014) is 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid.
What is the SMILES notation for 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid?
The canonical SMILES for 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid is N#CC(C(=O)O)c1c(Cl)ccc2c1cnn2C1CCCCO1.
What is the InChIKey of 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid?
The InChIKey is NCZOSJFSUUUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-11-4-5-12-10(14(11)9(7-17)15(20)21)8-18-19(12)13-3-1-2-6-22-13/h4-5,8-9,13H,1-3,6H2,(H,20,21).
What are the key properties of 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid?
2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid has a molecular weight of 319.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-cyanoacetic acid is sourced from PubChem (CID 121273014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).