tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate

C18H18BrClN4O2 — CID 59669246

IUPACtert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1cccnc1)c1cc(Cl)nc2c(Br)cnn12
InChIInChI=1S/C18H18BrClN4O2/c1-18(2,3)26-17(25)12(7-11-5-4-6-21-9-11)14-8-15(20)23-16-13(19)10-22-24(14)16/h4-6,8-10,12H,7H2,1-3H3
InChIKeyMJTUJKNPWBVDIV-UHFFFAOYSA-N
MW437.73 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate

tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate (PubChem CID 59669246) has the molecular formula C18H18BrClN4O2 and a molecular weight of 437.73 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate
PubChem CID59669246
Molecular FormulaC18H18BrClN4O2
Molecular Weight437.73 g/mol
Exact Mass436.03
IUPAC Nametert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1cccnc1)c1cc(Cl)nc2c(Br)cnn12
InChIInChI=1S/C18H18BrClN4O2/c1-18(2,3)26-17(25)12(7-11-5-4-6-21-9-11)14-8-15(20)23-16-13(19)10-22-24(14)16/h4-6,8-10,12H,7H2,1-3H3
InChIKeyMJTUJKNPWBVDIV-UHFFFAOYSA-N
XLogP4.21
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
CID 21068477
[(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-(pyridin-3-ylmethyl)boranyl]formonitrile
CID 142870775
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
CID 90176084
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602
3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 143441130
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
3-bromo-5-tert-butylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067175
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
CID 58828967
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 70806600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate?
The IUPAC name of tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate (CID 59669246) is tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate?
The canonical SMILES for tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate is CC(C)(C)OC(=O)C(Cc1cccnc1)c1cc(Cl)nc2c(Br)cnn12.
What is the InChIKey of tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate?
The InChIKey is MJTUJKNPWBVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN4O2/c1-18(2,3)26-17(25)12(7-11-5-4-6-21-9-11)14-8-15(20)23-16-13(19)10-22-24(14)16/h4-6,8-10,12H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate?
tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate has a molecular weight of 437.73 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 59669246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).