2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine

C13H13BrN6S — CID 71011378

IUPAC2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine
SMILESBrc1cn2ncc(-c3cn[nH]c3)c2nc1C1CNCCS1
InChIInChI=1S/C13H13BrN6S/c14-10-7-20-13(9(5-18-20)8-3-16-17-4-8)19-12(10)11-6-15-1-2-21-11/h3-5,7,11,15H,1-2,6H2,(H,16,17)
InChIKeyZJZPSRPZWFPBPW-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.26
Rot. Bonds2

About 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine

2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine (PubChem CID 71011378) has the molecular formula C13H13BrN6S and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine.

Molecular Properties

Compound Name2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine
PubChem CID71011378
Molecular FormulaC13H13BrN6S
Molecular Weight365.26 g/mol
Exact Mass364.01
IUPAC Name2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine
SMILESBrc1cn2ncc(-c3cn[nH]c3)c2nc1C1CNCCS1
InChIInChI=1S/C13H13BrN6S/c14-10-7-20-13(9(5-18-20)8-3-16-17-4-8)19-12(10)11-6-15-1-2-21-11/h3-5,7,11,15H,1-2,6H2,(H,16,17)
InChIKeyZJZPSRPZWFPBPW-UHFFFAOYSA-N
XLogP2.26
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine?
The IUPAC name of 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine (CID 71011378) is 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine.
What is the SMILES notation for 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine?
The canonical SMILES for 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine is Brc1cn2ncc(-c3cn[nH]c3)c2nc1C1CNCCS1.
What is the InChIKey of 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine?
The InChIKey is ZJZPSRPZWFPBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6S/c14-10-7-20-13(9(5-18-20)8-3-16-17-4-8)19-12(10)11-6-15-1-2-21-11/h3-5,7,11,15H,1-2,6H2,(H,16,17).
What are the key properties of 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine?
2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine has a molecular weight of 365.26 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]thiomorpholine is sourced from PubChem (CID 71011378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).