tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C25H25FN4O2S — CID 175952756

IUPACtert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1Cn2nc(-c3ccc4cc(F)sc4c3)c(-c3ccncc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H25FN4O2S/c1-15-13-30-19(14-29(15)24(31)32-25(2,3)4)22(16-7-9-27-10-8-16)23(28-30)18-6-5-17-12-21(26)33-20(17)11-18/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1
InChIKeyOEERNRFRJPKSMO-OAHLLOKOSA-N
MW464.57 g/mol
LogP6.11
Rot. Bonds2

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

tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175952756) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID175952756
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Nametert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1Cn2nc(-c3ccc4cc(F)sc4c3)c(-c3ccncc3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H25FN4O2S/c1-15-13-30-19(14-29(15)24(31)32-25(2,3)4)22(16-7-9-27-10-8-16)23(28-30)18-6-5-17-12-21(26)33-20(17)11-18/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1
InChIKeyOEERNRFRJPKSMO-OAHLLOKOSA-N
XLogP6.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
tert-butyl (6R)-2-(4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952783
2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;hydrochloride
CID 170567993
tert-butyl 2-(4-chloro-2-fluorophenyl)-6-ethyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 177002038
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327569
tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170567981
tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327843
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065
tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952739
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 91812071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175952756) is tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@@H]1Cn2nc(-c3ccc4cc(F)sc4c3)c(-c3ccncc3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is OEERNRFRJPKSMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-15-13-30-19(14-29(15)24(31)32-25(2,3)4)22(16-7-9-27-10-8-16)23(28-30)18-6-5-17-12-21(26)33-20(17)11-18/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175952756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).