6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C12H9FN2O2S — CID 123161518

IUPAC6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cccc(F)c1SC2
InChIInChI=1S/C12H9FN2O2S/c1-15-10-6-3-2-4-8(13)11(6)18-5-7(10)9(14-15)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyCDXYVKKHGXIGBG-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.53
Rot. Bonds1

About 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123161518) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123161518
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cccc(F)c1SC2
InChIInChI=1S/C12H9FN2O2S/c1-15-10-6-3-2-4-8(13)11(6)18-5-7(10)9(14-15)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyCDXYVKKHGXIGBG-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 123909958
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
CID 22517041
azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
CID 22517040
N,N-diethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517068
8-fluoro-1-methyl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 139896956
N-(2-fluorophenyl)-1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964612
N-(2-fluorophenyl)-N,1,8-trimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964643
N-[2-(dimethylamino)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517050
8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000419
1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123827813
(8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 53000458

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123161518) is 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1cccc(F)c1SC2.
What is the InChIKey of 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is CDXYVKKHGXIGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-15-10-6-3-2-4-8(13)11(6)18-5-7(10)9(14-15)12(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123161518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).