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

C18H22BrN3O3 — CID 170327794

IUPACtert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOc1cccc(-c2nn3c(c2Br)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C18H22BrN3O3/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/h5-7,10H,8-9,11H2,1-4H3
InChIKeyIIZTZQPVXMVBBF-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 3-bromo-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 (PubChem CID 170327794) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl 3-bromo-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
PubChem CID170327794
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Nametert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOc1cccc(-c2nn3c(c2Br)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C18H22BrN3O3/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/h5-7,10H,8-9,11H2,1-4H3
InChIKeyIIZTZQPVXMVBBF-UHFFFAOYSA-N
XLogP4.07
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
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 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
5-N-(3,4-dichlorophenyl)-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118085583
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
tert-butyl (3R)-3-[3-(3-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
CID 171544244
tert-butyl 2-(3-chloro-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 178130470
2-(3-chlorophenyl)-5-N-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062081

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?
The IUPAC name of tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170327794) is tert-butyl 3-bromo-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?
The canonical SMILES for tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is 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?
The InChIKey is IIZTZQPVXMVBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/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/h5-7,10H,8-9,11H2,1-4H3.
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 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 170327794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).