3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid

C14H12N2O2S — CID 57201557

IUPAC3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid
SMILESCc1nnc2c3c(C)c(C(=O)O)ccc3sc(C)c1-2
InChIInChI=1S/C14H12N2O2S/c1-6-9(14(17)18)4-5-10-11(6)13-12(8(3)19-10)7(2)15-16-13/h4-5H,1-3H3,(H,17,18)
InChIKeyNCKMFPWKDMKPOP-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.42
Rot. Bonds1

About 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid

3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid (PubChem CID 57201557) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid.

Molecular Properties

Compound Name3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid
PubChem CID57201557
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid
SMILESCc1nnc2c3c(C)c(C(=O)O)ccc3sc(C)c1-2
InChIInChI=1S/C14H12N2O2S/c1-6-9(14(17)18)4-5-10-11(6)13-12(8(3)19-10)7(2)15-16-13/h4-5H,1-3H3,(H,17,18)
InChIKeyNCKMFPWKDMKPOP-UHFFFAOYSA-N
XLogP3.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4-trimethyl-1-benzothiophene-5-carboxylic acid
CID 57092162
2,3-dimethylterephthalic acid
CID 158313107
3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
CID 131146433
1,8-dimethylnaphthalene-2-carboxylic acid
CID 115057529
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3,4-dimethyl-2-oxo-1,3-benzothiazole-5-carboxylic acid
CID 22390083
3-methyl-2-phenylpyridine-4-carboxylic acid
CID 83916989
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methylpyridine-3-carboxylic acid
CID 112561983
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
(1-methyldibenzothiophen-2-yl)-[4-(N-phenylanilino)phenyl]methanone
CID 123993142

Frequently Asked Questions

What is the IUPAC name of 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid?
The IUPAC name of 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid (CID 57201557) is 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid.
What is the SMILES notation for 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid?
The canonical SMILES for 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid is Cc1nnc2c3c(C)c(C(=O)O)ccc3sc(C)c1-2.
What is the InChIKey of 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid?
The InChIKey is NCKMFPWKDMKPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-6-9(14(17)18)4-5-10-11(6)13-12(8(3)19-10)7(2)15-16-13/h4-5H,1-3H3,(H,17,18).
What are the key properties of 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid?
3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9-trimethylthiochromeno[4,3-c]pyrazole-8-carboxylic acid is sourced from PubChem (CID 57201557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).