tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate

C16H21BrN4O2 — CID 178200859

IUPACtert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(Br)cnn23)CC1
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)20-8-5-11(6-9-20)13-4-7-18-14-12(17)10-19-21(13)14/h4,7,10-11H,5-6,8-9H2,1-3H3
InChIKeyGXZFAWPBPWITFI-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate

tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate (PubChem CID 178200859) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
PubChem CID178200859
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Nametert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(Br)cnn23)CC1
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)20-8-5-11(6-9-20)13-4-7-18-14-12(17)10-19-21(13)14/h4,7,10-11H,5-6,8-9H2,1-3H3
InChIKeyGXZFAWPBPWITFI-UHFFFAOYSA-N
XLogP3.61
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate (CID 178200859) is tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc3c(Br)cnn23)CC1.
What is the InChIKey of tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The InChIKey is GXZFAWPBPWITFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)20-8-5-11(6-9-20)13-4-7-18-14-12(17)10-19-21(13)14/h4,7,10-11H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 178200859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).