methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

C14H14BrN5O2 — CID 19916139

IUPACmethyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c(Br)cnn12
InChIInChI=1S/C14H14BrN5O2/c1-7-12(8(2)19(3)18-7)10-5-11(14(21)22-4)20-13(17-10)9(15)6-16-20/h5-6H,1-4H3
InChIKeyXYDFYJFFWZXBSC-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.30
Rot. Bonds2

About methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 19916139) has the molecular formula C14H14BrN5O2 and a molecular weight of 364.20 g/mol. Its IUPAC name is methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID19916139
Molecular FormulaC14H14BrN5O2
Molecular Weight364.20 g/mol
Exact Mass363.03
IUPAC Namemethyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c(Br)cnn12
InChIInChI=1S/C14H14BrN5O2/c1-7-12(8(2)19(3)18-7)10-5-11(14(21)22-4)20-13(17-10)9(15)6-16-20/h5-6H,1-4H3
InChIKeyXYDFYJFFWZXBSC-UHFFFAOYSA-N
XLogP2.30
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 19916139) is methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c(Br)cnn12.
What is the InChIKey of methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is XYDFYJFFWZXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O2/c1-7-12(8(2)19(3)18-7)10-5-11(14(21)22-4)20-13(17-10)9(15)6-16-20/h5-6H,1-4H3.
What are the key properties of methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 364.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 19916139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).