4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid

C14H12N4O2S — CID 64622515

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid
SMILESCc1cc(Sc2c(C(=O)O)nnc3ccccc23)n(C)n1
InChIInChI=1S/C14H12N4O2S/c1-8-7-11(18(2)17-8)21-13-9-5-3-4-6-10(9)15-16-12(13)14(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyDSBBTNDZYWYENO-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.52
Rot. Bonds3

About 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid

4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid (PubChem CID 64622515) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid
PubChem CID64622515
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid
SMILESCc1cc(Sc2c(C(=O)O)nnc3ccccc23)n(C)n1
InChIInChI=1S/C14H12N4O2S/c1-8-7-11(18(2)17-8)21-13-9-5-3-4-6-10(9)15-16-12(13)14(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyDSBBTNDZYWYENO-UHFFFAOYSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid (CID 64622515) is 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid is Cc1cc(Sc2c(C(=O)O)nnc3ccccc23)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid?
The InChIKey is DSBBTNDZYWYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-7-11(18(2)17-8)21-13-9-5-3-4-6-10(9)15-16-12(13)14(19)20/h3-7H,1-2H3,(H,19,20).
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid?
4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)sulfanylcinnoline-3-carboxylic acid is sourced from PubChem (CID 64622515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).