methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate

C8H7ClN4O2 — CID 138110044

IUPACmethyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1nc(Cl)c2cnn(C)c2n1
InChIInChI=1S/C8H7ClN4O2/c1-13-7-4(3-10-13)5(9)11-6(12-7)8(14)15-2/h3H,1-2H3
InChIKeyKMHPGESSQJVYRF-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.80
Rot. Bonds1

About methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate

methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 138110044) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID138110044
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Namemethyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1nc(Cl)c2cnn(C)c2n1
InChIInChI=1S/C8H7ClN4O2/c1-13-7-4(3-10-13)5(9)11-6(12-7)8(14)15-2/h3H,1-2H3
InChIKeyKMHPGESSQJVYRF-UHFFFAOYSA-N
XLogP0.80
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetate
CID 4970615
2-(4-chloro-1H-pyrazolo(3,4-d)pyrimidin-1-yl)ethan-1-ol
CID 15269873
ethyl N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]glycinate
CID 56885001
ethyl N-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)glycinate
CID 56900467
ethyl 2-{4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl}acetate
CID 63277421
methyl 2-(4-chloro-1H-pyrazolo(3,4-d)pyrimidin-1-yl)acetate
CID 52908216
Ethyl 7-chloro-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
CID 73994780
Lithium(1+) 6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 166000729
Methyl 1-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 134607505
1-(2,2-Difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylic acid
CID 134607530
Methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
CID 135122894
2-(2,2-Difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylic acid
CID 135123236

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate (CID 138110044) is methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate is COC(=O)c1nc(Cl)c2cnn(C)c2n1.
What is the InChIKey of methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is KMHPGESSQJVYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-13-7-4(3-10-13)5(9)11-6(12-7)8(14)15-2/h3H,1-2H3.
What are the key properties of methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate?
methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 226.62 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 138110044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).