methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate

C14H11BrN4O3 — CID 25494302

IUPACmethyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc3c2cnn3C)c(Br)c1
InChIInChI=1S/C14H11BrN4O3/c1-19-12-9(6-18-19)13(17-7-16-12)22-11-4-3-8(5-10(11)15)14(20)21-2/h3-7H,1-2H3
InChIKeyNPHBCEJHGVKNHA-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.70
Rot. Bonds3

About methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate

methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate (PubChem CID 25494302) has the molecular formula C14H11BrN4O3 and a molecular weight of 363.17 g/mol. Its IUPAC name is methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
PubChem CID25494302
Molecular FormulaC14H11BrN4O3
Molecular Weight363.17 g/mol
Exact Mass362.00
IUPAC Namemethyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc3c2cnn3C)c(Br)c1
InChIInChI=1S/C14H11BrN4O3/c1-19-12-9(6-18-19)13(17-7-16-12)22-11-4-3-8(5-10(11)15)14(20)21-2/h3-7H,1-2H3
InChIKeyNPHBCEJHGVKNHA-UHFFFAOYSA-N
XLogP2.70
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
CID 17523573
4-[4-(2-Fluoro-4-methoxycarbonyl-phenoxy)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57965011
Methyl 3-fluoro-4-(1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
CID 66915520
4-[4-(2-Fluoro-4-methoxycarbonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 69055316
Methyl 4-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybenzoate
CID 8540117
Ethyl 4-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxybenzoate
CID 8540122
[4-(1,6-Dimethylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-(4-fluorophenyl)methanone
CID 47059403
2-Fluoro-4-pyrazolo[1,5-a]pyrimidin-5-yloxybenzoic acid
CID 107677436
2-Fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoic acid
CID 107677483
Tert-butyl 4-fluoro-3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate
CID 127266204
2-[4-(1-Methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazole
CID 17518085
N'-{[(4-methoxyphenyl)carbonyl]oxy}pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 19615411

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate (CID 25494302) is methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate is COC(=O)c1ccc(Oc2ncnc3c2cnn3C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
The InChIKey is NPHBCEJHGVKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3/c1-19-12-9(6-18-19)13(17-7-16-12)22-11-4-3-8(5-10(11)15)14(20)21-2/h3-7H,1-2H3.
What are the key properties of methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate?
methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate has a molecular weight of 363.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 25494302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).