3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H16BrN3O2 — CID 17147858

IUPAC3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Br)cc3)c(C)[nH]n2c(=O)c1CCO
InChIInChI=1S/C16H16BrN3O2/c1-9-13(7-8-21)16(22)20-15(18-9)14(10(2)19-20)11-3-5-12(17)6-4-11/h3-6,19,21H,7-8H2,1-2H3
InChIKeyIEGMDVFGVSYIQW-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.60
Rot. Bonds3

About 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 17147858) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID17147858
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Br)cc3)c(C)[nH]n2c(=O)c1CCO
InChIInChI=1S/C16H16BrN3O2/c1-9-13(7-8-21)16(22)20-15(18-9)14(10(2)19-20)11-3-5-12(17)6-4-11/h3-6,19,21H,7-8H2,1-2H3
InChIKeyIEGMDVFGVSYIQW-UHFFFAOYSA-N
XLogP2.60
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 17147858) is 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccc(Br)cc3)c(C)[nH]n2c(=O)c1CCO.
What is the InChIKey of 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IEGMDVFGVSYIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-9-13(7-8-21)16(22)20-15(18-9)14(10(2)19-20)11-3-5-12(17)6-4-11/h3-6,19,21H,7-8H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 362.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17147858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).