N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H17BrN4O3 — CID 55889575

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrN4O3/c1-10(12-8-14-15(9-13(12)19)26-7-6-25-14)21-18(24)16-11(2)22-23-5-3-4-20-17(16)23/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)
InChIKeyFRSSCKJYTDAAIV-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.06
Rot. Bonds3

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 55889575) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID55889575
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrN4O3/c1-10(12-8-14-15(9-13(12)19)26-7-6-25-14)21-18(24)16-11(2)22-23-5-3-4-20-17(16)23/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)
InChIKeyFRSSCKJYTDAAIV-UHFFFAOYSA-N
XLogP3.06
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 55889575) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FRSSCKJYTDAAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-10(12-8-14-15(9-13(12)19)26-7-6-25-14)21-18(24)16-11(2)22-23-5-3-4-20-17(16)23/h3-5,8-10H,6-7H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 417.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 55889575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).