tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane

C22H28BrN5O2 — CID 144698217

IUPACtert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1
InChIInChI=1S/C21H24BrN5O2.CH4/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)17-6-4-15(5-7-17)16-12-23-19-18(22)13-24-27(19)14-16;/h4-7,12-14H,8-11H2,1-3H3;1H4
InChIKeyNVYKWVHZKUWVJI-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane

tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane (PubChem CID 144698217) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
PubChem CID144698217
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1
InChIInChI=1S/C21H24BrN5O2.CH4/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)17-6-4-15(5-7-17)16-12-23-19-18(22)13-24-27(19)14-16;/h4-7,12-14H,8-11H2,1-3H3;1H4
InChIKeyNVYKWVHZKUWVJI-UHFFFAOYSA-N
XLogP4.85
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 159373138
tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate
CID 157164582
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylpiperazin-1-yl)piperidine-1-carboxylate
CID 159155234
tert-butyl 3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 3-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 158159281
tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
CID 118670163
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 158839883
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane (CID 144698217) is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane?
The InChIKey is NVYKWVHZKUWVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2.CH4/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)17-6-4-15(5-7-17)16-12-23-19-18(22)13-24-27(19)14-16;/h4-7,12-14H,8-11H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane?
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane has a molecular weight of 474.40 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 144698217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).