tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate

C10H11ClN4O2 — CID 87694706

IUPACtert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cl)ncnc21
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-8-6(4-14-15)7(11)12-5-13-8/h4-5H,1-3H3
InChIKeyFIHKHWDZZFQXDU-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.26
Rot. Bonds

About tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate

tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate (PubChem CID 87694706) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
PubChem CID87694706
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Nametert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cl)ncnc21
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-8-6(4-14-15)7(11)12-5-13-8/h4-5H,1-3H3
InChIKeyFIHKHWDZZFQXDU-UHFFFAOYSA-N
XLogP2.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4,6-dichloropyrazolo[5,4-b]pyridine-1-carboxylate
CID 125425796
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine-1-carboxylate;ethane
CID 168928563
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
1-bromo-4-chloropyrazolo[5,4-d]pyrimidine
CID 151218537
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl-[2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)ethoxy]-dimethylsilane
CID 169448663
tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414542
tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
CID 171417165
tert-butyl 4-bromo-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 59023088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate (CID 87694706) is tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Cl)ncnc21.
What is the InChIKey of tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate?
The InChIKey is FIHKHWDZZFQXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-8-6(4-14-15)7(11)12-5-13-8/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate?
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate has a molecular weight of 254.68 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 87694706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).