ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C16H14BrN3O2 — CID 12511238

IUPACethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)n2nc(-c3ccccc3)c(Br)c2n1
InChIInChI=1S/C16H14BrN3O2/c1-3-22-16(21)12-9-10(2)20-15(18-12)13(17)14(19-20)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyINIDZMKHGSTJPH-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.64
Rot. Bonds3

About ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 12511238) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID12511238
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Nameethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)n2nc(-c3ccccc3)c(Br)c2n1
InChIInChI=1S/C16H14BrN3O2/c1-3-22-16(21)12-9-10(2)20-15(18-12)13(17)14(19-20)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyINIDZMKHGSTJPH-UHFFFAOYSA-N
XLogP3.64
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
CID 139508768
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
8-bromo-2,4-diethyl-7-phenylpyrazolo[1,5-a][1,3,5]triazine
CID 12916112
ethyl 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
CID 153338422
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 2-methyl-3-(3-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481289
8-bromo-2-methyl-7-phenyl-4-propylpyrazolo[1,5-a][1,3,5]triazine
CID 12916111
ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 15229839
ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate
CID 10591570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 12511238) is ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)n2nc(-c3ccccc3)c(Br)c2n1.
What is the InChIKey of ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is INIDZMKHGSTJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-3-22-16(21)12-9-10(2)20-15(18-12)13(17)14(19-20)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 360.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 12511238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).