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

C36H45BrN6O6 — CID 175952923

IUPACtert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOc1cccc(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)c1.COc1cccc(-c2nn3c(c2Br)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C18H22BrN3O3.C18H23N3O3/c1-18(2,3)25-17(23)21-8-9-22-14(11-21)15(19)16(20-22)12-6-5-7-13(10-12)24-4;1-18(2,3)24-17(22)20-8-9-21-14(12-20)11-16(19-21)13-6-5-7-15(10-13)23-4/h5-7,10H,8-9,11H2,1-4H3;5-7,10-11H,8-9,12H2,1-4H3
InChIKeyBFJCHVCVOFKRMS-UHFFFAOYSA-N
MW737.70 g/mol
LogP7.38
Rot. Bonds4

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

tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175952923) has the molecular formula C36H45BrN6O6 and a molecular weight of 737.70 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID175952923
Molecular FormulaC36H45BrN6O6
Molecular Weight737.70 g/mol
Exact Mass736.26
IUPAC Nametert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOc1cccc(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)c1.COc1cccc(-c2nn3c(c2Br)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C18H22BrN3O3.C18H23N3O3/c1-18(2,3)25-17(23)21-8-9-22-14(11-21)15(19)16(20-22)12-6-5-7-13(10-12)24-4;1-18(2,3)24-17(22)20-8-9-21-14(12-20)11-16(19-21)13-6-5-7-15(10-13)23-4/h5-7,10H,8-9,11H2,1-4H3;5-7,10-11H,8-9,12H2,1-4H3
InChIKeyBFJCHVCVOFKRMS-UHFFFAOYSA-N
XLogP7.38
TPSA113.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.70
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327794
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
tert-butyl 3-methyl-2-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane
CID 156743783
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
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-ethylpyrazol-3-yl)-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53186279
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175952923) is tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COc1cccc(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)c1.COc1cccc(-c2nn3c(c2Br)CN(C(=O)OC(C)(C)C)CC3)c1.
What is the InChIKey of tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is BFJCHVCVOFKRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3.C18H23N3O3/c1-18(2,3)25-17(23)21-8-9-22-14(11-21)15(19)16(20-22)12-6-5-7-13(10-12)24-4;1-18(2,3)24-17(22)20-8-9-21-14(12-20)11-16(19-21)13-6-5-7-15(10-13)23-4/h5-7,10H,8-9,11H2,1-4H3;5-7,10-11H,8-9,12H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 737.70 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175952923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).