2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C21H17FN4O2S — CID 170327733

IUPAC2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1Cn2nc(-c3ccc4cc(F)sc4c3)c(-c3ccncc3)c2CN1C(=O)O
InChIInChI=1S/C21H17FN4O2S/c1-12-10-26-16(11-25(12)21(27)28)19(13-4-6-23-7-5-13)20(24-26)15-3-2-14-9-18(22)29-17(14)8-15/h2-9,12H,10-11H2,1H3,(H,27,28)
InChIKeyJVLKNGOVTQNUGX-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.85
Rot. Bonds2

About 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 170327733) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID170327733
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1Cn2nc(-c3ccc4cc(F)sc4c3)c(-c3ccncc3)c2CN1C(=O)O
InChIInChI=1S/C21H17FN4O2S/c1-12-10-26-16(11-25(12)21(27)28)19(13-4-6-23-7-5-13)20(24-26)15-3-2-14-9-18(22)29-17(14)8-15/h2-9,12H,10-11H2,1H3,(H,27,28)
InChIKeyJVLKNGOVTQNUGX-UHFFFAOYSA-N
XLogP4.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 170327733) is 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is CC1Cn2nc(-c3ccc4cc(F)sc4c3)c(-c3ccncc3)c2CN1C(=O)O.
What is the InChIKey of 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is JVLKNGOVTQNUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-12-10-26-16(11-25(12)21(27)28)19(13-4-6-23-7-5-13)20(24-26)15-3-2-14-9-18(22)29-17(14)8-15/h2-9,12H,10-11H2,1H3,(H,27,28).
What are the key properties of 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 170327733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).