ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C18H18BrN3O2 — CID 2290638

IUPACethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1C
InChIInChI=1S/C18H18BrN3O2/c1-4-24-17(23)9-15-11(2)21-18-16(10-20-22(18)12(15)3)13-6-5-7-14(19)8-13/h5-8,10H,4,9H2,1-3H3
InChIKeyDTIXPBJNKWKBPD-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.88
Rot. Bonds4

About ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 2290638) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID2290638
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Nameethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1C
InChIInChI=1S/C18H18BrN3O2/c1-4-24-17(23)9-15-11(2)21-18-16(10-20-22(18)12(15)3)13-6-5-7-14(19)8-13/h5-8,10H,4,9H2,1-3H3
InChIKeyDTIXPBJNKWKBPD-UHFFFAOYSA-N
XLogP3.88
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 63276296
ethyl 5-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986812
ethyl 3-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10041419
3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 82274156
6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24771351
ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
CID 54752976
ethyl 5,7-dimethyl-6-(3-phenylprop-2-enyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1480603
ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 59427822
ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
CID 50750328
methyl 6-(3-bromophenyl)-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 19497977
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 2290638) is ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1C.
What is the InChIKey of ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is DTIXPBJNKWKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-4-24-17(23)9-15-11(2)21-18-16(10-20-22(18)12(15)3)13-6-5-7-14(19)8-13/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 388.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 2290638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).