1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C23H16N4O3S — CID 123409611

IUPAC1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(Nc1cccnc1)c1cccc(-n2nc(C(=O)O)c3c2-c2ccccc2SC3)c1
InChIInChI=1S/C23H16N4O3S/c28-22(25-15-6-4-10-24-12-15)14-5-3-7-16(11-14)27-21-17-8-1-2-9-19(17)31-13-18(21)20(26-27)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30)
InChIKeyWHKSBNLRYFDTTI-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123409611) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123409611
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(Nc1cccnc1)c1cccc(-n2nc(C(=O)O)c3c2-c2ccccc2SC3)c1
InChIInChI=1S/C23H16N4O3S/c28-22(25-15-6-4-10-24-12-15)14-5-3-7-16(11-14)27-21-17-8-1-2-9-19(17)31-13-18(21)20(26-27)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30)
InChIKeyWHKSBNLRYFDTTI-UHFFFAOYSA-N
XLogP4.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-pyridin-3-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 6625709
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
3-phenyl-N-pyridin-3-ylbenzamide
CID 110723041
3-[[3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 56763143
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
3-oxo-N-pyridin-3-yl-4H-1,4-benzothiazine-6-carboxamide
CID 26592395
1-phenyl-3-propan-2-yl-N-pyridin-3-ylpyrazole-5-carboxamide
CID 52898817
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20873262
3-formamido-N-pyridin-3-ylbenzamide
CID 168654563
3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide
CID 812621

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123409611) is 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(Nc1cccnc1)c1cccc(-n2nc(C(=O)O)c3c2-c2ccccc2SC3)c1.
What is the InChIKey of 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is WHKSBNLRYFDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c28-22(25-15-6-4-10-24-12-15)14-5-3-7-16(11-14)27-21-17-8-1-2-9-19(17)31-13-18(21)20(26-27)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30).
What are the key properties of 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123409611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).