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

C43H47BrF2N8O5 — CID 175952777

IUPACtert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(=O)C4CC4)c3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(Br)c2C1
InChIInChI=1S/C26H28FN5O3.C17H19BrFN3O2/c1-26(2,3)35-25(34)31-12-13-32-20(15-31)22(23(30-32)16-6-8-19(27)9-7-16)18-10-11-28-21(14-18)29-24(33)17-4-5-17;1-17(2,3)24-16(23)21-8-9-22-13(10-21)14(18)15(20-22)11-4-6-12(19)7-5-11/h6-11,14,17H,4-5,12-13,15H2,1-3H3,(H,28,29,33);4-7H,8-10H2,1-3H3
InChIKeyDGMRNCYHNYPDAR-UHFFFAOYSA-N
MW873.80 g/mol
LogP9.05
Rot. Bonds5

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

tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175952777) has the molecular formula C43H47BrF2N8O5 and a molecular weight of 873.80 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID175952777
Molecular FormulaC43H47BrF2N8O5
Molecular Weight873.80 g/mol
Exact Mass872.28
IUPAC Nametert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(=O)C4CC4)c3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(Br)c2C1
InChIInChI=1S/C26H28FN5O3.C17H19BrFN3O2/c1-26(2,3)35-25(34)31-12-13-32-20(15-31)22(23(30-32)16-6-8-19(27)9-7-16)18-10-11-28-21(14-18)29-24(33)17-4-5-17;1-17(2,3)24-16(23)21-8-9-22-13(10-21)14(18)15(20-22)11-4-6-12(19)7-5-11/h6-11,14,17H,4-5,12-13,15H2,1-3H3,(H,28,29,33);4-7H,8-10H2,1-3H3
InChIKeyDGMRNCYHNYPDAR-UHFFFAOYSA-N
XLogP9.05
TPSA136.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.80
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-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 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175952777) is tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(=O)C4CC4)c3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(Br)c2C1.
What is the InChIKey of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is DGMRNCYHNYPDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3.C17H19BrFN3O2/c1-26(2,3)35-25(34)31-12-13-32-20(15-31)22(23(30-32)16-6-8-19(27)9-7-16)18-10-11-28-21(14-18)29-24(33)17-4-5-17;1-17(2,3)24-16(23)21-8-9-22-13(10-21)14(18)15(20-22)11-4-6-12(19)7-5-11/h6-11,14,17H,4-5,12-13,15H2,1-3H3,(H,28,29,33);4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 873.80 g/mol, XLogP of 9.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175952777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).