ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C19H16BrFN6O3 — CID 118323870

IUPACethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(Br)cc3F)n2)c1
InChIInChI=1S/C19H16BrFN6O3/c1-3-30-18(28)12-7-22-27(10-12)19-24-15-8-23-26(16(15)17(25-19)29-2)9-11-4-5-13(20)6-14(11)21/h4-8,10H,3,9H2,1-2H3
InChIKeyMRTOLWACFBHECT-UHFFFAOYSA-N
MW475.28 g/mol
LogP3.15
Rot. Bonds6

About ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323870) has the molecular formula C19H16BrFN6O3 and a molecular weight of 475.28 g/mol. Its IUPAC name is ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323870
Molecular FormulaC19H16BrFN6O3
Molecular Weight475.28 g/mol
Exact Mass474.05
IUPAC Nameethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(Br)cc3F)n2)c1
InChIInChI=1S/C19H16BrFN6O3/c1-3-30-18(28)12-7-22-27(10-12)19-24-15-8-23-26(16(15)17(25-19)29-2)9-11-4-5-13(20)6-14(11)21/h4-8,10H,3,9H2,1-2H3
InChIKeyMRTOLWACFBHECT-UHFFFAOYSA-N
XLogP3.15
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323870) is ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(Br)cc3F)n2)c1.
What is the InChIKey of ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is MRTOLWACFBHECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O3/c1-3-30-18(28)12-7-22-27(10-12)19-24-15-8-23-26(16(15)17(25-19)29-2)9-11-4-5-13(20)6-14(11)21/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 475.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).