3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid

C19H14N4O2S — CID 118662712

IUPAC3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid
SMILESCSc1nn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C19H14N4O2S/c1-26-17-15-8-7-13(18(24)25)9-16(15)23(22-17)19-20-10-14(11-21-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,24,25)
InChIKeyJDDHTPVGLIGJMM-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.90
Rot. Bonds4

About 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid

3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid (PubChem CID 118662712) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid
PubChem CID118662712
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid
SMILESCSc1nn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C19H14N4O2S/c1-26-17-15-8-7-13(18(24)25)9-16(15)23(22-17)19-20-10-14(11-21-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,24,25)
InChIKeyJDDHTPVGLIGJMM-UHFFFAOYSA-N
XLogP3.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid?
The IUPAC name of 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid (CID 118662712) is 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid.
What is the SMILES notation for 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid?
The canonical SMILES for 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid is CSc1nn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid?
The InChIKey is JDDHTPVGLIGJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-26-17-15-8-7-13(18(24)25)9-16(15)23(22-17)19-20-10-14(11-21-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,24,25).
What are the key properties of 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid?
3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid is sourced from PubChem (CID 118662712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).