ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate

C17H13BrN4O3 — CID 170972022

IUPACethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccncn2)c2c1OCc1ccc(Br)cc1-2
InChIInChI=1S/C17H13BrN4O3/c1-2-24-17(23)14-16-15(22(21-14)13-5-6-19-9-20-13)12-7-11(18)4-3-10(12)8-25-16/h3-7,9H,2,8H2,1H3
InChIKeyYATLFDZSXZDKEX-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.16
Rot. Bonds3

About ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate

ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate (PubChem CID 170972022) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate
PubChem CID170972022
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Nameethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccncn2)c2c1OCc1ccc(Br)cc1-2
InChIInChI=1S/C17H13BrN4O3/c1-2-24-17(23)14-16-15(22(21-14)13-5-6-19-9-20-13)12-7-11(18)4-3-10(12)8-25-16/h3-7,9H,2,8H2,1H3
InChIKeyYATLFDZSXZDKEX-UHFFFAOYSA-N
XLogP3.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate (CID 170972022) is ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccncn2)c2c1OCc1ccc(Br)cc1-2.
What is the InChIKey of ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate?
The InChIKey is YATLFDZSXZDKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-2-24-17(23)14-16-15(22(21-14)13-5-6-19-9-20-13)12-7-11(18)4-3-10(12)8-25-16/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate?
ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate has a molecular weight of 401.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-1-pyrimidin-4-yl-5H-isochromeno[4,3-c]pyrazole-3-carboxylate is sourced from PubChem (CID 170972022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).