tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C38H41BrF3N9O4 — CID 170327842

IUPACtert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(Br)c(-c3ccncc3)c2C1
InChIInChI=1S/C22H22F3N5O2.C16H19BrN4O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25;1-16(2,3)23-15(22)20-8-9-21-12(10-20)13(14(17)19-21)11-4-6-18-7-5-11/h4-9,12H,10-11,13H2,1-3H3;4-7H,8-10H2,1-3H3
InChIKeyFBEATCWPZRAKFD-UHFFFAOYSA-N
MW824.70 g/mol
LogP8.23
Rot. Bonds3

About tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170327842) has the molecular formula C38H41BrF3N9O4 and a molecular weight of 824.70 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170327842
Molecular FormulaC38H41BrF3N9O4
Molecular Weight824.70 g/mol
Exact Mass823.24
IUPAC Nametert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(Br)c(-c3ccncc3)c2C1
InChIInChI=1S/C22H22F3N5O2.C16H19BrN4O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25;1-16(2,3)23-15(22)20-8-9-21-12(10-20)13(14(17)19-21)11-4-6-18-7-5-11/h4-9,12H,10-11,13H2,1-3H3;4-7H,8-10H2,1-3H3
InChIKeyFBEATCWPZRAKFD-UHFFFAOYSA-N
XLogP8.23
TPSA133.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.70
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170327842) is tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(Br)c(-c3ccncc3)c2C1.
What is the InChIKey of tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is FBEATCWPZRAKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2.C16H19BrN4O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25;1-16(2,3)23-15(22)20-8-9-21-12(10-20)13(14(17)19-21)11-4-6-18-7-5-11/h4-9,12H,10-11,13H2,1-3H3;4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 824.70 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).