7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine

C21H23BrN8 — CID 59646898

IUPAC7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCCc1c(Cc2ccnn2-c2ncccc2Br)ncn2nc(N3CCCC3)nc12
InChIInChI=1S/C21H23BrN8/c1-2-6-16-18(13-15-8-10-25-30(15)20-17(22)7-5-9-23-20)24-14-29-19(16)26-21(27-29)28-11-3-4-12-28/h5,7-10,14H,2-4,6,11-13H2,1H3
InChIKeyXSZVXTBHCBIVDD-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.61
Rot. Bonds6

About 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine

7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 59646898) has the molecular formula C21H23BrN8 and a molecular weight of 467.38 g/mol. Its IUPAC name is 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID59646898
Molecular FormulaC21H23BrN8
Molecular Weight467.38 g/mol
Exact Mass466.12
IUPAC Name7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCCc1c(Cc2ccnn2-c2ncccc2Br)ncn2nc(N3CCCC3)nc12
InChIInChI=1S/C21H23BrN8/c1-2-6-16-18(13-15-8-10-25-30(15)20-17(22)7-5-9-23-20)24-14-29-19(16)26-21(27-29)28-11-3-4-12-28/h5,7-10,14H,2-4,6,11-13H2,1H3
InChIKeyXSZVXTBHCBIVDD-UHFFFAOYSA-N
XLogP3.61
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 59646898) is 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine is CCCc1c(Cc2ccnn2-c2ncccc2Br)ncn2nc(N3CCCC3)nc12.
What is the InChIKey of 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is XSZVXTBHCBIVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN8/c1-2-6-16-18(13-15-8-10-25-30(15)20-17(22)7-5-9-23-20)24-14-29-19(16)26-21(27-29)28-11-3-4-12-28/h5,7-10,14H,2-4,6,11-13H2,1H3.
What are the key properties of 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine?
7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 467.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]methyl]-8-propyl-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 59646898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).