3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C16H14BrN3O3 — CID 82274156

IUPAC3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2c(-c3cccc(Br)c3)c[nH]n2c(=O)c1CCC(=O)O
InChIInChI=1S/C16H14BrN3O3/c1-9-12(5-6-14(21)22)16(23)20-15(19-9)13(8-18-20)10-3-2-4-11(17)7-10/h2-4,7-8,18H,5-6H2,1H3,(H,21,22)
InChIKeyGMMVQQPAJDSURP-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.78
Rot. Bonds4

About 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 82274156) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID82274156
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2c(-c3cccc(Br)c3)c[nH]n2c(=O)c1CCC(=O)O
InChIInChI=1S/C16H14BrN3O3/c1-9-12(5-6-14(21)22)16(23)20-15(19-9)13(8-18-20)10-3-2-4-11(17)7-10/h2-4,7-8,18H,5-6H2,1H3,(H,21,22)
InChIKeyGMMVQQPAJDSURP-UHFFFAOYSA-N
XLogP2.78
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 82274150
5-methyl-6-(3-phenoxypropyl)-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273472
5-methyl-3-phenyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273454
3-(3-bromophenyl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 675415
3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327669
4-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-1-carboxylic acid
CID 175325173
3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
CID 84605380
6-[(4-chlorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273473
6-(2-aminoethyl)-3-bromo-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82625684
6-[(2-fluorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273470
ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 2290638
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 82274156) is 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2c(-c3cccc(Br)c3)c[nH]n2c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is GMMVQQPAJDSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-9-12(5-6-14(21)22)16(23)20-15(19-9)13(8-18-20)10-3-2-4-11(17)7-10/h2-4,7-8,18H,5-6H2,1H3,(H,21,22).
What are the key properties of 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 376.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 82274156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).